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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 3 new columns ({'category', 'Unnamed: 0.1', 'Unnamed: 0.2'}) and 4 missing columns ({'extra_4', 'extra_3', 'extra_2', 'extra_1'}).
This happened while the csv dataset builder was generating data using
hf://datasets/Bowen999/lipids_ms2/test_dec.csv (at revision cf70d33c94c5bb672759e18aa70b832c825d0966)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 714, in write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
Unnamed: 0.2: int64
Unnamed: 0.1: int64
Unnamed: 0: int64
index: string
name: string
simple_name: string
class: string
chain: string
num_chain: int64
num_c: double
num_db: double
num_c_1: double
num_db_1: double
num_c_2: double
num_db_2: double
num_c_3: double
num_db_3: double
num_c_4: double
num_db_4: double
precursor_mz: double
adduct: string
ion_mode: string
charge: double
smiles: string
inchi: string
inchikey: string
inchikey_main: string
exact_mass: double
formula: string
synonyms: string
retention_time: double
num_peaks: int64
lib_quality: double
source: string
spectrum_id: string
ms_level: double
instrument: string
energy: double
MS2: string
ref: string
MS2_norm: string
category: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 5125
to
{'Unnamed: 0': Value('int64'), 'index': Value('string'), 'name': Value('string'), 'simple_name': Value('string'), 'class': Value('string'), 'chain': Value('string'), 'num_chain': Value('int64'), 'num_c': Value('float64'), 'num_db': Value('float64'), 'num_c_1': Value('float64'), 'num_db_1': Value('float64'), 'extra_1': Value('float64'), 'num_c_2': Value('float64'), 'num_db_2': Value('float64'), 'extra_2': Value('float64'), 'num_c_3': Value('float64'), 'num_db_3': Value('float64'), 'extra_3': Value('float64'), 'num_c_4': Value('float64'), 'num_db_4': Value('float64'), 'extra_4': Value('float64'), 'precursor_mz': Value('float64'), 'adduct': Value('string'), 'ion_mode': Value('string'), 'charge': Value('float64'), 'smiles': Value('string'), 'inchi': Value('string'), 'inchikey': Value('string'), 'inchikey_main': Value('string'), 'exact_mass': Value('float64'), 'formula': Value('string'), 'synonyms': Value('string'), 'retention_time': Value('float64'), 'num_peaks': Value('int64'), 'lib_quality': Value('float64'), 'source': Value('string'), 'spectrum_id': Value('string'), 'ms_level': Value('float64'), 'instrument': Value('string'), 'energy': Value('float64'), 'MS2': Value('string'), 'ref': Value('string'), 'MS2_norm': Value('string')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1339, in compute_config_parquet_and_info_response
parquet_operations = convert_to_parquet(builder)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 972, in convert_to_parquet
builder.download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 894, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 970, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1702, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1833, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 3 new columns ({'category', 'Unnamed: 0.1', 'Unnamed: 0.2'}) and 4 missing columns ({'extra_4', 'extra_3', 'extra_2', 'extra_1'}).
This happened while the csv dataset builder was generating data using
hf://datasets/Bowen999/lipids_ms2/test_dec.csv (at revision cf70d33c94c5bb672759e18aa70b832c825d0966)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
Unnamed: 0
int64 | index
string | name
string | simple_name
string | class
string | chain
string | num_chain
int64 | num_c
float64 | num_db
float64 | num_c_1
float64 | num_db_1
float64 | extra_1
null | num_c_2
float64 | num_db_2
float64 | extra_2
null | num_c_3
float64 | num_db_3
float64 | extra_3
null | num_c_4
float64 | num_db_4
float64 | extra_4
null | precursor_mz
float64 | adduct
string | ion_mode
string | charge
null | smiles
string | inchi
null | inchikey
string | inchikey_main
string | exact_mass
float64 | formula
string | synonyms
null | retention_time
float64 | num_peaks
int64 | lib_quality
null | source
string | spectrum_id
null | ms_level
null | instrument
null | energy
null | MS2
string | ref
string | MS2_norm
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
|
LP_01269817
|
DG 19:2_12:0
|
DG 31:2
|
DG
|
12:0_19:2
| 2
| 31
| 2
| 19
| 2
| null | 12
| 0
| null | 0
| 0
| null | 0
| 0
| null | 568.49355
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
| null |
CXFSTVPTVLEDHL-AUGURXLVNA-N
|
CXFSTVPTVLEDHL
| 550.459725
|
C34H62O5
| null | 5.45
| 3
| null |
MS-DIAL
| null | null | null | null |
[[257.2113, 999], [351.2895, 999], [533.4564, 400], [551.467, 50]]
|
[19.0, 2.0, 12.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[257.2113, 100.0], [351.2895, 100.0], [533.4564, 37.0]]
|
1
|
LP_00336010
|
DG 44:4_28:6
|
DG 72:10
|
DG
|
44:4_28:6
| 2
| 72
| 10
| 44
| 4
| null | 28
| 6
| null | 0
| 0
| null | 0
| 0
| null | 1,127.01
|
[M+NH4]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
HOOGZZNNKJHUPN-FLXJTJDYNA-N
|
HOOGZZNNKJHUPN
| 1,108.976177
|
C75H128O5
| null | 12.1
| 3
| null |
MS-DIAL
| null | null | null | null |
[[469.368, 999], [697.6495, 999], [1091.973, 400], [1109.983, 50]]
|
[44.0, 4.0, 28.0, 6.0, 0.0, 0.0, 0.0, 0.0]
|
[[469.368, 100.0], [697.6495, 100.0], [1091.973, 37.0]]
|
2
|
LP_01708825
|
TG 34:2_18:5_18:5
|
TG 70:12
|
TG
|
18:5_18:5_34:2
| 3
| 70
| 12
| 34
| 2
| null | 18
| 5
| null | 18
| 5
| null | 0
| 0
| null | 1,113.88206
|
[M+Na]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
LNFGTEVKEJKXPY-YAGBUMLZNA-N
|
LNFGTEVKEJKXPY
| 1,090.892841
|
C73H118O6
| null | 12.1
| 2
| null |
MS-DIAL
| null | null | null | null |
[[609.3923, 200], [839.6895, 400], [1113.882, 999]]
|
[34.0, 2.0, 18.0, 5.0, 18.0, 5.0, 0.0, 0.0]
|
[[839.6895, 25.0], [1113.882, 100.0]]
|
3
|
LP_00730126
|
TG 24:2_22:6_16:0
|
TG 62:8
|
TG
|
16:0_22:6_24:2
| 3
| 62
| 8
| 24
| 2
| null | 22
| 6
| null | 16
| 0
| null | 0
| 0
| null | 1,009.81946
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
WBHNQRYTHCCZNC-AQTPUSMZNA-N
|
WBHNQRYTHCCZNC
| 986.830241
|
C65H110O6
| null | 11.79
| 1
| null |
MS-DIAL
| null | null | null | null |
[[645.4861, 200], [681.58, 200], [753.58, 200], [1009.819, 999]]
|
[24.0, 2.0, 22.0, 6.0, 16.0, 0.0, 0.0, 0.0]
|
[[1009.819, 100.0]]
|
4
|
LP_00831953
|
TG 26:0_24:4_14:0
|
TG 64:4
|
TG
|
14:0_24:4_26:0
| 3
| 64
| 4
| 26
| 0
| null | 24
| 4
| null | 14
| 0
| null | 0
| 0
| null | 1,040.95797
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
HJWLAUOQDFRLPU-AKSMGZLRNA-N
|
HJWLAUOQDFRLPU
| 1,022.924142
|
C67H122O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[627.5349, 999], [663.6288, 999], [795.7226, 999], [1023.931, 50], [1040.958, 100]]
|
[26.0, 0.0, 24.0, 4.0, 14.0, 0.0, 0.0, 0.0]
|
[[627.5349, 100.0], [663.6288, 100.0], [795.7226, 100.0], [1040.958, 5.0]]
|
5
|
LP_00704648
|
TG 20:5_16:4_13:1
|
TG 49:10
|
TG
|
13:1_16:4_20:5
| 3
| 49
| 10
| 20
| 5
| null | 16
| 4
| null | 13
| 1
| null | 0
| 0
| null | 823.58471
|
[M+Na]+
|
Positive
| null |
CCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
DFOGQSJZEUKLBS-YUYSHYGCNA-N
|
DFOGQSJZEUKLBS
| 800.59549
|
C52H80O6
| null | 6.99
| 1
| null |
MS-DIAL
| null | null | null | null |
[[521.3608, 200], [575.4077, 200], [611.4077, 200], [823.5847, 999]]
|
[20.0, 5.0, 16.0, 4.0, 13.0, 1.0, 0.0, 0.0]
|
[[823.5847, 100.0]]
|
6
|
LP_01767063
|
TG 34:2_20:2_13:1
|
TG 67:5
|
TG
|
13:1_20:2_34:2
| 3
| 67
| 5
| 34
| 2
| null | 20
| 2
| null | 13
| 1
| null | 0
| 0
| null | 1,080.98927
|
[M+NH4]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
| null |
APCFUJAFCFMWCY-WBMXLHPUNA-N
|
APCFUJAFCFMWCY
| 1,062.955442
|
C70H126O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[559.4724, 999], [755.6913, 999], [851.7852, 999], [1063.963, 50], [1080.989, 100]]
|
[34.0, 2.0, 20.0, 2.0, 13.0, 1.0, 0.0, 0.0]
|
[[559.4724, 100.0], [755.6913, 100.0], [851.7852, 100.0], [1080.989, 5.0]]
|
7
|
LP_01301112
|
DGDG 19:1_17:2
|
DGDG 36:3
|
DGDG
|
19:1_17:2
| 2
| 36
| 3
| 19
| 1
| null | 17
| 2
| null | 0
| 0
| null | 0
| 0
| null | 960.6618
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC
| null |
GMGVRPJZBFSXDI-BLLZRTNRNA-N
|
GMGVRPJZBFSXDI
| 942.627972
|
C51H90O15
| null | 4.48
| 4
| null |
MS-DIAL
| null | null | null | null |
[[323.2582, 999], [353.3051, 999], [601.519, 999], [619.5296, 999], [960.6618, 100]]
|
[19.0, 1.0, 17.0, 2.0, 0.0, 0.0, 0.0, 0.0]
|
[[323.2582, 100.0], [353.3051, 100.0], [601.519, 100.0], [619.5296, 100.0]]
|
8
|
LP_00820594
|
TG 38:5_20:5_13:0
|
TG 71:10
|
TG
|
13:0_20:5_38:5
| 3
| 71
| 10
| 38
| 5
| null | 20
| 5
| null | 13
| 0
| null | 0
| 0
| null | 1,126.97362
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
DKMFBJPQXZESQX-AWLOIAKANA-N
|
DKMFBJPQXZESQX
| 1,108.939792
|
C74H124O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[555.4411, 999], [807.7227, 999], [895.7539, 999], [1109.947, 50], [1126.974, 100]]
|
[38.0, 5.0, 20.0, 5.0, 13.0, 0.0, 0.0, 0.0]
|
[[555.4411, 100.0], [807.7227, 100.0], [895.7539, 100.0], [1126.974, 5.0]]
|
9
|
LP_00365296
|
PC-O 27:0_22:5
|
PC-O 49:5
|
PC-O
|
22:5_27:0
| 2
| 49
| 5
| 27
| 0
| null | 22
| 5
| null | 0
| 0
| null | 0
| 0
| null | 992.76889
|
[M+HCOO]-
|
Negative
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
| null |
NVKJPOSBTLIJEG-RACWIYBANA-N
|
NVKJPOSBTLIJEG
| 947.770691
|
C57H106NO7P
| null | 8.81
| 5
| null |
MS-DIAL
| null | null | null | null |
[[224.0693, 100], [409.4043, 999], [522.3351, 200], [540.3456, 200], [932.7472, 800], [992.7689, 300]]
|
[27.0, 0.0, 22.0, 5.0, 0.0, 0.0, 0.0, 0.0]
|
[[409.4043, 100.0], [522.3351, 11.0], [540.3456, 11.0], [932.7472, 78.0], [992.7689, 22.0]]
|
10
|
LP_01812632
|
TG 28:2_25:0_17:1
|
TG 70:3
|
TG
|
17:1_25:0_28:2
| 3
| 70
| 3
| 28
| 2
| null | 25
| 0
| null | 17
| 1
| null | 0
| 0
| null | 1,127.06752
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC
| null |
LAMHHSPWLGVUPI-HMKGSFQMNA-N
|
LAMHHSPWLGVUPI
| 1,109.033692
|
C73H136O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[689.6445, 999], [727.6602, 999], [841.8009, 999], [1110.041, 50], [1127.068, 100]]
|
[28.0, 2.0, 25.0, 0.0, 17.0, 1.0, 0.0, 0.0]
|
[[689.6445, 100.0], [727.6602, 100.0], [841.8009, 100.0], [1127.068, 5.0]]
|
11
|
LP_01667250
|
TG 26:4_22:0_15:1
|
TG 63:5
|
TG
|
15:1_22:0_26:4
| 3
| 63
| 5
| 26
| 4
| null | 22
| 0
| null | 15
| 1
| null | 0
| 0
| null | 1,029.88206
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/CCCCC
| null |
RDCDNVQDQZCPRS-BGXQIMEMNA-N
|
RDCDNVQDQZCPRS
| 1,006.892841
|
C66H118O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[641.5487, 200], [689.5487, 200], [789.6738, 200], [1029.882, 999]]
|
[26.0, 4.0, 22.0, 0.0, 15.0, 1.0, 0.0, 0.0]
|
[[1029.882, 100.0]]
|
12
|
LP_01699273
|
TG 23:0_18:1_18:1
|
TG 59:2
|
TG
|
18:1_18:1_23:0
| 3
| 59
| 2
| 23
| 0
| null | 18
| 1
| null | 18
| 1
| null | 0
| 0
| null | 979.86641
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
| null |
KHZGQAOPSPPDDO-FOFJVPNENA-N
|
KHZGQAOPSPPDDO
| 956.877191
|
C62H116O6
| null | 12.1
| 2
| null |
MS-DIAL
| null | null | null | null |
[[625.5174, 200], [697.6113, 400], [979.8664, 999]]
|
[23.0, 0.0, 18.0, 1.0, 18.0, 1.0, 0.0, 0.0]
|
[[697.6113, 25.0], [979.8664, 100.0]]
|
13
|
LP_00342440
|
DGCC 28:2_15:1
|
DGCC 43:3
|
DGCC
|
15:1_28:2
| 2
| 43
| 3
| 28
| 2
| null | 15
| 1
| null | 0
| 0
| null | 0
| 0
| null | 876.7287
|
[M+H]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCC\C=C/CCCCC
| null |
CWCKQSFFYZGHFN-MHOYKULLNA-N
|
CWCKQSFFYZGHFN
| 875.721419
|
C53H97NO8
| null | 7.21
| 3
| null |
MS-DIAL
| null | null | null | null |
[[104.107, 200], [132.1019, 100], [456.3322, 50], [474.3428, 50], [636.5199, 50], [654.5305, 50], [876.7287, 999]]
|
[28.0, 2.0, 15.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[104.107, 16.0], [132.1019, 5.0], [876.7287, 100.0]]
|
14
|
LP_00360275
|
DGTS 12:0_4:0
|
DGTS 16:0
|
DGTS
|
4:0_12:0
| 2
| 16
| 0
| 12
| 0
| null | 4
| 0
| null | 0
| 0
| null | 0
| 0
| null | 488.35818
|
[M+H]+
|
Positive
| null |
CCCCCCCCCCCC(=O)OC(COCCC(C([O-])=O)[N+](C)(C)C)COC(=O)CCC
| null |
GHCLAABOORHLGR-UHFFFAOYNA-N
|
GHCLAABOORHLGR
| 487.350903
|
C26H49NO7
| null | 1.28
| 6
| null |
MS-DIAL
| null | null | null | null |
[[144.1019, 50], [236.1492, 400], [288.1805, 300], [306.1911, 300], [400.3058, 300], [418.3163, 300], [488.3582, 999]]
|
[12.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[236.1492, 37.0], [288.1805, 26.0], [306.1911, 26.0], [400.3058, 26.0], [418.3163, 26.0], [488.3582, 100.0]]
|
15
|
LP_01630629
|
TG 37:0_18:3_11:0
|
TG 66:3
|
TG
|
11:0_18:3_37:0
| 3
| 66
| 3
| 37
| 0
| null | 18
| 3
| null | 11
| 0
| null | 0
| 0
| null | 1,075.96031
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
| null |
VZMZMQSHEYDSRN-KQCSJGCHNA-N
|
VZMZMQSHEYDSRN
| 1,052.971092
|
C69H128O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[525.3923, 200], [797.7365, 200], [889.799, 200], [1075.96, 999]]
|
[37.0, 0.0, 18.0, 3.0, 11.0, 0.0, 0.0, 0.0]
|
[[1075.96, 100.0]]
|
16
|
LP_01668312
|
TG 28:5_26:1_15:1
|
TG 69:7
|
TG
|
15:1_26:1_28:5
| 3
| 69
| 7
| 28
| 5
| null | 26
| 1
| null | 15
| 1
| null | 0
| 0
| null | 1,109.94466
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/CCCCC
| null |
JPPHJQYAHQYQTK-SDYIIXEYNA-N
|
JPPHJQYAHQYQTK
| 1,086.955442
|
C72H126O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[695.5956, 200], [715.5644, 200], [869.7364, 200], [1109.945, 999]]
|
[28.0, 5.0, 26.0, 1.0, 15.0, 1.0, 0.0, 0.0]
|
[[1109.945, 100.0]]
|
17
|
LP_00899823
|
TG 32:3_22:6_20:5
|
TG 74:14
|
TG
|
20:5_22:6_32:3
| 3
| 74
| 14
| 32
| 3
| null | 22
| 6
| null | 20
| 5
| null | 0
| 0
| null | 1,160.95797
|
[M+NH4]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
OACATLVJTLWVDM-VIRURWSVNA-N
|
OACATLVJTLWVDM
| 1,142.924142
|
C77H122O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[669.488, 999], [815.6913, 999], [841.707, 999], [1143.931, 50], [1160.958, 100]]
|
[32.0, 3.0, 22.0, 6.0, 20.0, 5.0, 0.0, 0.0]
|
[[669.488, 100.0], [815.6913, 100.0], [841.707, 100.0], [1160.958, 5.0]]
|
18
|
LP_01321187
|
PE-O 19:2_16:4
|
PE-O 35:6
|
PE-O
|
16:4_19:2
| 2
| 35
| 6
| 19
| 2
| null | 16
| 4
| null | 0
| 0
| null | 0
| 0
| null | 706.48171
|
[M-H]-
|
Negative
| null |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
| null |
YQTUCIIWXQKVNC-QLKFEFAKNA-N
|
YQTUCIIWXQKVNC
| 707.48899
|
C40H70NO7P
| null | 3.84
| 2
| null |
MS-DIAL
| null | null | null | null |
[[293.2479, 999], [430.236, 250], [706.4817, 500]]
|
[19.0, 2.0, 16.0, 4.0, 0.0, 0.0, 0.0, 0.0]
|
[[293.2479, 100.0], [706.4817, 33.0]]
|
19
|
LP_01765057
|
TG 28:2_16:0_13:1
|
TG 57:3
|
TG
|
13:1_16:0_28:2
| 3
| 57
| 3
| 28
| 2
| null | 16
| 0
| null | 13
| 1
| null | 0
| 0
| null | 944.86407
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/CCC
| null |
UTVTXTQXJVJFQN-XOQNKROQNA-N
|
UTVTXTQXJVJFQN
| 926.830241
|
C60H110O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[507.441, 999], [671.5974, 999], [715.66, 999], [927.8375, 50], [944.8641, 100]]
|
[28.0, 2.0, 16.0, 0.0, 13.0, 1.0, 0.0, 0.0]
|
[[507.441, 100.0], [671.5974, 100.0], [715.66, 100.0], [944.8641, 5.0]]
|
20
|
LP_00512278
|
PC 44:9_18:0
|
PC 62:9
|
PC
|
18:0_44:9
| 2
| 62
| 9
| 44
| 9
| null | 18
| 0
| null | 0
| 0
| null | 0
| 0
| null | 1,180.88901
|
[M+HCOO]-
|
Negative
| null |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
GKRLSYALTALPTN-BCGISOEXNA-N
|
GKRLSYALTALPTN
| 1,135.890806
|
C70H122NO8P
| null | 11.26
| 5
| null |
MS-DIAL
| null | null | null | null |
[[224.0693, 100], [283.2635, 600], [490.3301, 50], [508.3406, 50], [629.5294, 600], [836.5959, 50], [854.6065, 50], [1120.867, 999], [1180.889, 200]]
|
[44.0, 9.0, 18.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[224.0693, 5.0], [283.2635, 58.0], [629.5294, 58.0], [1120.867, 100.0], [1180.889, 16.0]]
|
21
|
LP_00682827
|
TG 26:7_18:4_10:0
|
TG 54:11
|
TG
|
10:0_18:4_26:7
| 3
| 54
| 11
| 26
| 7
| null | 18
| 4
| null | 10
| 0
| null | 0
| 0
| null | 891.64731
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
DFBOLLFSSJZEHL-KEXXEKLYNA-N
|
DFBOLLFSSJZEHL
| 868.658091
|
C57H88O6
| null | 8.24
| 1
| null |
MS-DIAL
| null | null | null | null |
[[509.3609, 200], [615.4391, 200], [719.5016, 200], [891.6473, 999]]
|
[26.0, 7.0, 18.0, 4.0, 10.0, 0.0, 0.0, 0.0]
|
[[891.6473, 100.0]]
|
22
|
LP_01659814
|
TG 30:8_26:7_14:1
|
TG 70:16
|
TG
|
14:1_26:7_30:8
| 3
| 70
| 16
| 30
| 8
| null | 26
| 7
| null | 14
| 1
| null | 0
| 0
| null | 1,105.81946
|
[M+Na]+
|
Positive
| null |
CCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
VPPKMOHRUSJKEQ-VRSREROLNA-N
|
VPPKMOHRUSJKEQ
| 1,082.830241
|
C73H110O6
| null | 11.14
| 1
| null |
MS-DIAL
| null | null | null | null |
[[669.4861, 200], [723.533, 200], [879.6268, 200], [1105.819, 999]]
|
[30.0, 8.0, 26.0, 7.0, 14.0, 1.0, 0.0, 0.0]
|
[[1105.819, 100.0]]
|
23
|
LP_00785759
|
TG 26:4_24:2_23:0
|
TG 73:6
|
TG
|
23:0_24:2_26:4
| 3
| 73
| 6
| 26
| 4
| null | 24
| 2
| null | 23
| 0
| null | 0
| 0
| null | 1,168.02291
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC
| null |
QZNMNIQXWAKMID-NGROLPCONA-N
|
QZNMNIQXWAKMID
| 1,145.033692
|
C76H136O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[779.6895, 200], [803.6895, 200], [813.6739, 200], [1168.023, 999]]
|
[26.0, 4.0, 24.0, 2.0, 23.0, 0.0, 0.0, 0.0]
|
[[1168.023, 100.0]]
|
24
|
LP_00558781
|
PC 42:5_26:5
|
PC 68:10
|
PC
|
26:5_42:5
| 2
| 68
| 10
| 42
| 5
| null | 26
| 5
| null | 0
| 0
| null | 0
| 0
| null | 1,240.95828
|
[M+Na]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
| null |
WCHCVBPACIHPQS-DFMMVOTDNA-N
|
WCHCVBPACIHPQS
| 1,217.969057
|
C76H132NO8P
| null | 12.1
| 6
| null |
MS-DIAL
| null | null | null | null |
[[86.09643, 100], [146.9818, 400], [184.0733, 800], [1035.91, 400], [1057.892, 600], [1181.885, 500], [1240.958, 999]]
|
[42.0, 5.0, 26.0, 5.0, 0.0, 0.0, 0.0, 0.0]
|
[[146.9818, 33.0], [184.0733, 78.0], [1035.91, 33.0], [1057.892, 56.0], [1181.885, 44.0], [1240.958, 100.0]]
|
25
|
LP_01624006
|
TG 38:2_17:2_10:0
|
TG 65:4
|
TG
|
10:0_17:2_38:2
| 3
| 65
| 4
| 38
| 2
| null | 17
| 2
| null | 10
| 0
| null | 0
| 0
| null | 1,059.92901
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC
| null |
VGLJMPILYCCEIS-FDHWSHJNNA-N
|
VGLJMPILYCCEIS
| 1,036.939792
|
C68H124O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[499.3767, 200], [793.7051, 200], [887.7833, 200], [1059.929, 999]]
|
[38.0, 2.0, 17.0, 2.0, 10.0, 0.0, 0.0, 0.0]
|
[[1059.929, 100.0]]
|
26
|
LP_01748536
|
TG 19:2_16:0_11:0
|
TG 46:2
|
TG
|
11:0_16:0_19:2
| 3
| 46
| 2
| 19
| 2
| null | 16
| 0
| null | 11
| 0
| null | 0
| 0
| null | 792.70757
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
| null |
CTWZWJOXIXGKEW-SFFDJHAENA-N
|
CTWZWJOXIXGKEW
| 774.673741
|
C49H90O6
| null | 9.27
| 4
| null |
MS-DIAL
| null | null | null | null |
[[481.4253, 999], [519.4409, 999], [589.5192, 999], [775.681, 50], [792.7076, 100]]
|
[19.0, 2.0, 16.0, 0.0, 11.0, 0.0, 0.0, 0.0]
|
[[481.4253, 100.0], [519.4409, 100.0], [589.5192, 100.0], [792.7076, 5.0]]
|
27
|
LP_00691895
|
TG 32:6_26:4_11:0
|
TG 69:10
|
TG
|
11:0_26:4_32:6
| 3
| 69
| 10
| 32
| 6
| null | 26
| 4
| null | 11
| 0
| null | 0
| 0
| null | 1,103.89771
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
IMINYYVYACWGCU-QMWIEJQLNA-N
|
IMINYYVYACWGCU
| 1,080.908492
|
C72H120O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[635.5018, 200], [715.5643, 200], [917.7364, 200], [1103.898, 999]]
|
[32.0, 6.0, 26.0, 4.0, 11.0, 0.0, 0.0, 0.0]
|
[[1103.898, 100.0]]
|
28
|
LP_00895699
|
TG 26:3_24:6_20:1
|
TG 70:10
|
TG
|
20:1_24:6_26:3
| 3
| 70
| 10
| 26
| 3
| null | 24
| 6
| null | 20
| 1
| null | 0
| 0
| null | 1,112.95797
|
[M+NH4]+
|
Positive
| null |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
GVERKEDRKXRZCN-VYSMDQNANA-N
|
GVERKEDRKXRZCN
| 1,094.924142
|
C73H122O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[705.5818, 999], [739.66, 999], [785.6444, 999], [1095.931, 50], [1112.958, 100]]
|
[26.0, 3.0, 24.0, 6.0, 20.0, 1.0, 0.0, 0.0]
|
[[705.5818, 100.0], [739.66, 100.0], [785.6444, 100.0], [1112.958, 5.0]]
|
29
|
LP_00546060
|
PC 44:4_28:7
|
PC 72:11
|
PC
|
44:4_28:7
| 2
| 72
| 11
| 44
| 4
| null | 28
| 7
| null | 0
| 0
| null | 0
| 0
| null | 1,273.02328
|
[M+H]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
DHHXQMPSQZXPMD-KRPGNDTENA-N
|
DHHXQMPSQZXPMD
| 1,272.016007
|
C80H138NO8P
| null | 12.1
| 2
| null |
MS-DIAL
| null | null | null | null |
[[184.0733, 999], [632.4084, 50], [650.4189, 50], [862.7056, 50], [880.7161, 50], [1273.023, 300]]
|
[44.0, 4.0, 28.0, 7.0, 0.0, 0.0, 0.0, 0.0]
|
[[184.0733, 100.0], [1273.023, 26.0]]
|
30
|
LP_01812332
|
TG 28:3_24:0_17:1
|
TG 69:4
|
TG
|
17:1_24:0_28:3
| 3
| 69
| 4
| 28
| 3
| null | 24
| 0
| null | 17
| 1
| null | 0
| 0
| null | 1,111.03622
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCC
| null |
QEBHDHFOECOJOZ-POSAXQMPNA-N
|
QEBHDHFOECOJOZ
| 1,093.002392
|
C72H132O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[675.6288, 999], [725.6445, 999], [825.7696, 999], [1094.01, 50], [1111.036, 100]]
|
[28.0, 3.0, 24.0, 0.0, 17.0, 1.0, 0.0, 0.0]
|
[[675.6288, 100.0], [725.6445, 100.0], [825.7696, 100.0], [1111.036, 5.0]]
|
31
|
LP_01634336
|
TG 26:5_12:0_12:0
|
TG 50:5
|
TG
|
12:0_12:0_26:5
| 3
| 50
| 5
| 26
| 5
| null | 12
| 0
| null | 12
| 0
| null | 0
| 0
| null | 847.67861
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC
| null |
LNAQWHMGHNOAIP-WJGKFJHVNA-N
|
LNAQWHMGHNOAIP
| 824.689391
|
C53H92O6
| null | 9.37
| 2
| null |
MS-DIAL
| null | null | null | null |
[[461.3609, 200], [647.5016, 400], [847.6786, 999]]
|
[26.0, 5.0, 12.0, 0.0, 12.0, 0.0, 0.0, 0.0]
|
[[647.5016, 25.0], [847.6786, 100.0]]
|
32
|
LP_00388676
|
PE-O 28:3_22:1
|
PE-O 50:4
|
PE-O
|
28:3_22:1
| 2
| 50
| 4
| 28
| 3
| null | 22
| 1
| null | 0
| 0
| null | 0
| 0
| null | 922.76232
|
[M+H]+
|
Positive
| null |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)COP(O)(=O)OCCN
| null |
MBRHGMIFEPZWER-VPKGNUDWNA-N
|
MBRHGMIFEPZWER
| 921.755041
|
C55H104NO7P
| null | 8.99
| 4
| null |
MS-DIAL
| null | null | null | null |
[[395.3522, 999], [430.441, 200], [528.4179, 500], [781.7432, 200], [922.7623, 100]]
|
[28.0, 3.0, 22.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[395.3522, 100.0], [430.441, 11.0], [528.4179, 44.0], [781.7432, 11.0]]
|
33
|
LP_00714155
|
TG 22:3_16:1_14:1
|
TG 52:5
|
TG
|
14:1_16:1_22:3
| 3
| 52
| 5
| 22
| 3
| null | 16
| 1
| null | 14
| 1
| null | 0
| 0
| null | 875.70991
|
[M+Na]+
|
Positive
| null |
CCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCC
| null |
IYVXJZYHJRTKOU-GKTWFYQCNA-N
|
IYVXJZYHJRTKOU
| 852.720691
|
C55H96O6
| null | 9.72
| 1
| null |
MS-DIAL
| null | null | null | null |
[[541.4235, 200], [621.486, 200], [649.5173, 200], [875.7099, 999]]
|
[22.0, 3.0, 16.0, 1.0, 14.0, 1.0, 0.0, 0.0]
|
[[875.7099, 100.0]]
|
34
|
LP_00731719
|
TG 34:6_17:1_16:1
|
TG 67:8
|
TG
|
16:1_17:1_34:6
| 3
| 67
| 8
| 34
| 6
| null | 17
| 1
| null | 16
| 1
| null | 0
| 0
| null | 1,079.89771
|
[M+Na]+
|
Positive
| null |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/CCCCCC
| null |
GMPVXETZWFPLAN-RMDJSCFXNA-N
|
GMPVXETZWFPLAN
| 1,056.908492
|
C70H120O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[583.4705, 200], [811.6582, 200], [825.6738, 200], [1079.898, 999]]
|
[34.0, 6.0, 17.0, 1.0, 16.0, 1.0, 0.0, 0.0]
|
[[1079.898, 100.0]]
|
35
|
LP_00329259
|
DG 24:4_16:1
|
DG 40:5
|
DG
|
16:1_24:4
| 2
| 40
| 5
| 24
| 4
| null | 16
| 1
| null | 0
| 0
| null | 0
| 0
| null | 688.58745
|
[M+NH4]+
|
Positive
| null |
CCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
QQHJLUDBUXXIAS-XNLOIIFBNA-N
|
QQHJLUDBUXXIAS
| 670.553625
|
C43H74O5
| null | 6.81
| 3
| null |
MS-DIAL
| null | null | null | null |
[[311.2583, 999], [417.3365, 999], [653.5504, 400], [671.5609, 50]]
|
[24.0, 4.0, 16.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[311.2583, 100.0], [417.3365, 100.0], [653.5504, 37.0]]
|
36
|
LP_00881209
|
TG 28:6_24:0_18:2
|
TG 70:8
|
TG
|
18:2_24:0_28:6
| 3
| 70
| 8
| 28
| 6
| null | 24
| 0
| null | 18
| 2
| null | 0
| 0
| null | 1,116.98927
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
| null |
PUCVBZRFZCIWCC-YWYNCMNCNA-N
|
PUCVBZRFZCIWCC
| 1,098.955442
|
C73H126O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[687.6288, 999], [731.5975, 999], [819.7227, 999], [1099.963, 50], [1116.989, 100]]
|
[28.0, 6.0, 24.0, 0.0, 18.0, 2.0, 0.0, 0.0]
|
[[687.6288, 100.0], [731.5975, 100.0], [819.7227, 100.0], [1116.989, 5.0]]
|
37
|
LP_01536082
|
PG 21:0_18:0
|
PG 39:0
|
PG
|
18:0_21:0
| 2
| 39
| 0
| 21
| 0
| null | 18
| 0
| null | 0
| 0
| null | 0
| 0
| null | 819.61206
|
[M-H]-
|
Negative
| null |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO
| null |
KRMINZHEXGIGAW-UHFFFAOYNA-N
|
KRMINZHEXGIGAW
| 820.619336
|
C45H89O10P
| null | 6.88
| 3
| null |
MS-DIAL
| null | null | null | null |
[[283.2635, 999], [325.3105, 999], [493.2932, 100], [511.3038, 100], [535.3401, 100], [553.3507, 100], [819.6121, 500]]
|
[21.0, 0.0, 18.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[283.2635, 100.0], [325.3105, 100.0], [819.6121, 44.0]]
|
38
|
LP_01325837
|
PE-O 22:4_13:1
|
PE-O 35:5
|
PE-O
|
13:1_22:4
| 2
| 35
| 5
| 22
| 4
| null | 13
| 1
| null | 0
| 0
| null | 0
| 0
| null | 710.51192
|
[M+H]+
|
Positive
| null |
CCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
VKYGMDUJJWKJMA-VEXKFZTGNA-N
|
VKYGMDUJJWKJMA
| 709.50464
|
C40H72NO7P
| null | 4.2
| 4
| null |
MS-DIAL
| null | null | null | null |
[[224.2377, 200], [322.2146, 500], [389.3051, 999], [569.4929, 200], [710.5119, 100]]
|
[22.0, 4.0, 13.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[224.2377, 11.0], [322.2146, 44.0], [389.3051, 100.0], [569.4929, 11.0]]
|
39
|
LP_01806991
|
TG 26:1_17:1_17:0
|
TG 60:2
|
TG
|
17:0_17:1_26:1
| 3
| 60
| 2
| 26
| 1
| null | 17
| 1
| null | 17
| 0
| null | 0
| 0
| null | 988.92667
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC
| null |
YYNQLEVVYVBVIC-IUWOEDPRNA-N
|
YYNQLEVVYVBVIC
| 970.892841
|
C63H118O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[577.5193, 999], [701.6444, 999], [703.66, 999], [971.9001, 50], [988.9267, 100]]
|
[26.0, 1.0, 17.0, 1.0, 17.0, 0.0, 0.0, 0.0]
|
[[577.5193, 100.0], [701.6444, 100.0], [703.66, 100.0], [988.9267, 5.0]]
|
40
|
LP_01275948
|
DG 40:10_25:0
|
DG 65:10
|
DG
|
25:0_40:10
| 2
| 65
| 10
| 40
| 10
| null | 25
| 0
| null | 0
| 0
| null | 0
| 0
| null | 1,028.90045
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
VZRHAPXXVCJOAZ-CYUWAWDQNA-N
|
VZRHAPXXVCJOAZ
| 1,010.866627
|
C68H114O5
| null | 12.1
| 3
| null |
MS-DIAL
| null | null | null | null |
[[439.4149, 999], [629.493, 999], [993.8633, 400], [1011.874, 50]]
|
[40.0, 10.0, 25.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[439.4149, 100.0], [629.493, 100.0], [993.8633, 37.0]]
|
41
|
LP_01683390
|
TG 26:6_24:2_16:3
|
TG 66:11
|
TG
|
16:3_24:2_26:6
| 3
| 66
| 11
| 26
| 6
| null | 24
| 2
| null | 16
| 3
| null | 0
| 0
| null | 1,059.83511
|
[M+Na]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/CC
| null |
MPMLFTPQQRHKKQ-SYYCPQEHNA-N
|
MPMLFTPQQRHKKQ
| 1,036.845891
|
C69H112O6
| null | 11.78
| 1
| null |
MS-DIAL
| null | null | null | null |
[[675.533, 200], [695.5018, 200], [809.6425, 200], [1059.835, 999]]
|
[26.0, 6.0, 24.0, 2.0, 16.0, 3.0, 0.0, 0.0]
|
[[1059.835, 100.0]]
|
42
|
LP_01463191
|
PC 40:7_36:9
|
PC 76:16
|
PC
|
40:7_36:9
| 2
| 76
| 16
| 40
| 7
| null | 36
| 9
| null | 0
| 0
| null | 0
| 0
| null | 1,362.99856
|
[M+HCOO]-
|
Negative
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
MGYCXGYRKJOVOQ-WAGSWETHNA-N
|
MGYCXGYRKJOVOQ
| 1,318.000357
|
C84H136NO8P
| null | 12.1
| 5
| null |
MS-DIAL
| null | null | null | null |
[[224.0693, 100], [517.4043, 600], [577.4982, 600], [724.4709, 50], [742.4815, 50], [784.5648, 50], [802.5753, 50], [1302.977, 999], [1362.999, 200]]
|
[40.0, 7.0, 36.0, 9.0, 0.0, 0.0, 0.0, 0.0]
|
[[224.0693, 5.0], [517.4043, 58.0], [577.4982, 58.0], [1302.977, 100.0], [1362.999, 16.0]]
|
43
|
LP_01748494
|
TG 34:7_15:1_11:0
|
TG 60:8
|
TG
|
11:0_15:1_34:7
| 3
| 60
| 8
| 34
| 7
| null | 15
| 1
| null | 11
| 0
| null | 0
| 0
| null | 976.83277
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCC
| null |
CXYDMWQROFKMJE-OHSXOBJTNA-N
|
CXYDMWQROFKMJE
| 958.798941
|
C63H106O6
| null | 11.17
| 4
| null |
MS-DIAL
| null | null | null | null |
[[465.3941, 999], [719.5974, 999], [773.6443, 999], [959.8062, 50], [976.8328, 100]]
|
[34.0, 7.0, 15.0, 1.0, 11.0, 0.0, 0.0, 0.0]
|
[[465.3941, 100.0], [719.5974, 100.0], [773.6443, 100.0], [976.8328, 5.0]]
|
44
|
LP_00336481
|
DG 44:1_30:2
|
DG 74:3
|
DG
|
44:1_30:2
| 2
| 74
| 3
| 44
| 1
| null | 30
| 2
| null | 0
| 0
| null | 0
| 0
| null | 1,169.15085
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC
| null |
RNAJXTRSUKQKGE-DTXVDQHXNA-N
|
RNAJXTRSUKQKGE
| 1,151.117028
|
C77H146O5
| null | 12.1
| 3
| null |
MS-DIAL
| null | null | null | null |
[[505.4619, 999], [703.6965, 999], [1134.114, 400], [1152.124, 50]]
|
[44.0, 1.0, 30.0, 2.0, 0.0, 0.0, 0.0, 0.0]
|
[[505.4619, 100.0], [703.6965, 100.0], [1134.114, 37.0]]
|
45
|
LP_01817072
|
TG 32:5_20:4_18:0
|
TG 70:9
|
TG
|
18:0_20:4_32:5
| 3
| 70
| 9
| 32
| 5
| null | 20
| 4
| null | 18
| 0
| null | 0
| 0
| null | 1,114.97362
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
KVUAAMLOGAYZSJ-CUZXNTSTNA-N
|
KVUAAMLOGAYZSJ
| 1,096.939792
|
C73H124O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[627.535, 999], [793.707, 999], [813.6757, 999], [1097.947, 50], [1114.974, 100]]
|
[32.0, 5.0, 20.0, 4.0, 18.0, 0.0, 0.0, 0.0]
|
[[627.535, 100.0], [793.707, 100.0], [813.6757, 100.0], [1114.974, 5.0]]
|
46
|
LP_00773451
|
TG 30:2_22:3_19:2
|
TG 71:7
|
TG
|
19:2_22:3_30:2
| 3
| 71
| 7
| 30
| 2
| null | 22
| 3
| null | 19
| 2
| null | 0
| 0
| null | 1,137.97596
|
[M+Na]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
| null |
HNRFSSWDEAAMEX-AZMDFPRKNA-N
|
HNRFSSWDEAAMEX
| 1,114.986742
|
C74H130O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[689.5488, 200], [803.6895, 200], [843.7208, 200], [1137.976, 999]]
|
[30.0, 2.0, 22.0, 3.0, 19.0, 2.0, 0.0, 0.0]
|
[[1137.976, 100.0]]
|
47
|
LP_01526319
|
PE 24:6_22:6
|
PE 46:12
|
PE
|
22:6_24:6
| 2
| 46
| 12
| 24
| 6
| null | 22
| 6
| null | 0
| 0
| null | 0
| 0
| null | 864.55378
|
[M+H]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
| null |
KRONDFFNFVDKBN-UPSZCJSYNA-N
|
KRONDFFNFVDKBN
| 863.546505
|
C51H78NO8P
| null | 4.8
| 1
| null |
MS-DIAL
| null | null | null | null |
[[311.2373, 50], [339.2686, 50], [723.5347, 999], [864.5538, 50]]
|
[24.0, 6.0, 22.0, 6.0, 0.0, 0.0, 0.0, 0.0]
|
[[723.5347, 100.0]]
|
48
|
LP_00669991
|
TG 36:5_19:1_8:0
|
TG 63:6
|
TG
|
8:0_19:1_36:5
| 3
| 63
| 6
| 36
| 5
| null | 19
| 1
| null | 8
| 0
| null | 0
| 0
| null | 1,027.86641
|
[M+Na]+
|
Positive
| null |
CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
MULJQAPHGYIGNG-YUHSYFFUNA-N
|
MULJQAPHGYIGNG
| 1,004.877191
|
C66H116O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[501.3923, 200], [731.5956, 200], [883.752, 200], [1027.866, 999]]
|
[36.0, 5.0, 19.0, 1.0, 8.0, 0.0, 0.0, 0.0]
|
[[1027.866, 100.0]]
|
49
|
LP_01502146
|
PC 34:2_30:5
|
PC 64:7
|
PC
|
34:2_30:5
| 2
| 64
| 7
| 34
| 2
| null | 30
| 5
| null | 0
| 0
| null | 0
| 0
| null | 1,190.94263
|
[M+Na]+
|
Positive
| null |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
LNTIQCATVXVLDJ-NGOCKUFDNA-N
|
LNTIQCATVXVLDJ
| 1,167.953407
|
C72H130NO8P
| null | 12.1
| 6
| null |
MS-DIAL
| null | null | null | null |
[[86.09643, 100], [146.9818, 400], [184.0733, 800], [985.8941, 400], [1007.877, 600], [1131.869, 500], [1190.943, 999]]
|
[34.0, 2.0, 30.0, 5.0, 0.0, 0.0, 0.0, 0.0]
|
[[146.9818, 33.0], [184.0733, 78.0], [985.8941, 33.0], [1007.877, 56.0], [1131.869, 44.0], [1190.943, 100.0]]
|
50
|
LP_01608408
|
SQDG 24:2_21:0
|
SQDG 45:2
|
SQDG
|
21:0_24:2
| 2
| 45
| 2
| 24
| 2
| null | 21
| 0
| null | 0
| 0
| null | 0
| 0
| null | 990.72738
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC
| null |
KOIHDYZEJSZZIP-IUFKAHDJNA-N
|
KOIHDYZEJSZZIP
| 972.69355
|
C54H100O12S
| null | 8.53
| 8
| null |
MS-DIAL
| null | null | null | null |
[[309.3152, 100], [347.3308, 100], [383.352, 999], [421.3676, 999], [609.3667, 100], [647.3823, 100], [729.6755, 200], [747.6861, 100], [990.7274, 50]]
|
[24.0, 2.0, 21.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[309.3152, 5.0], [347.3308, 5.0], [383.352, 100.0], [421.3676, 100.0], [609.3667, 5.0], [647.3823, 5.0], [729.6755, 16.0], [747.6861, 5.0]]
|
51
|
LP_01294277
|
DGCC 38:8_36:0
|
DGCC 74:8
|
DGCC
|
36:0_38:8
| 2
| 74
| 8
| 38
| 8
| null | 36
| 0
| null | 0
| 0
| null | 0
| 0
| null | 1,301.1356
|
[M+H]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
QIKGKZHAMRPKRJ-KRGUREPGNA-N
|
QIKGKZHAMRPKRJ
| 1,300.128321
|
C84H149NO8
| null | 12.1
| 3
| null |
MS-DIAL
| null | null | null | null |
[[104.107, 200], [132.1019, 100], [752.6766, 50], [764.5827, 50], [770.6871, 50], [782.5933, 50], [1301.136, 999]]
|
[38.0, 8.0, 36.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[104.107, 16.0], [132.1019, 5.0], [1301.136, 100.0]]
|
52
|
LP_00901231
|
TG 26:5_22:4_21:1
|
TG 69:10
|
TG
|
21:1_22:4_26:5
| 3
| 69
| 10
| 26
| 5
| null | 22
| 4
| null | 21
| 1
| null | 0
| 0
| null | 1,098.94232
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
VTXQLALEJMZPBB-WBBCUNQHNA-N
|
VTXQLALEJMZPBB
| 1,080.908492
|
C72H120O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[695.5975, 999], [749.6444, 999], [757.6132, 999], [1081.916, 50], [1098.942, 100]]
|
[26.0, 5.0, 22.0, 4.0, 21.0, 1.0, 0.0, 0.0]
|
[[695.5975, 100.0], [749.6444, 100.0], [757.6132, 100.0], [1098.942, 5.0]]
|
53
|
LP_00373129
|
PE-O 9:0_3:0
|
PE-O 12:0
|
PE-O
|
9:0_3:0
| 2
| 12
| 0
| 9
| 0
| null | 3
| 0
| null | 0
| 0
| null | 0
| 0
| null | 398.23022
|
[M+H]+
|
Positive
| null |
CCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC
| null |
NQTWIQHDNUUAFA-UHFFFAOYNA-N
|
NQTWIQHDNUUAFA
| 397.222939
|
C17H36NO7P
| null | 0.12
| 1
| null |
MS-DIAL
| null | null | null | null |
[[57.03349, 10], [257.2111, 999], [398.2302, 10]]
|
[9.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[257.2111, 100.0]]
|
54
|
LP_01540147
|
PI 24:2_20:0
|
PI 44:2
|
PI
|
20:0_24:2
| 2
| 44
| 2
| 24
| 2
| null | 20
| 0
| null | 0
| 0
| null | 0
| 0
| null | 973.67505
|
[M-H]-
|
Negative
| null |
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC
| null |
CIJYOAFVAPWPHQ-RDTMPOLENA-N
|
CIJYOAFVAPWPHQ
| 974.68233
|
C53H99O13P
| null | 8.03
| 5
| null |
MS-DIAL
| null | null | null | null |
[[241.0119, 200], [297.0381, 200], [311.2948, 200], [363.3261, 200], [609.3406, 100], [627.3511, 100], [661.3719, 100], [679.3824, 100], [973.675, 999]]
|
[24.0, 2.0, 20.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[241.0119, 11.0], [297.0381, 11.0], [311.2948, 11.0], [363.3261, 11.0], [973.675, 100.0]]
|
55
|
LP_00871988
|
TG 36:6_18:5_17:2
|
TG 71:13
|
TG
|
17:2_18:5_36:6
| 3
| 71
| 13
| 36
| 6
| null | 18
| 5
| null | 17
| 2
| null | 0
| 0
| null | 1,120.92667
|
[M+NH4]+
|
Positive
| null |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
FHSYZTPIDQZBML-BYCQJUJUNA-N
|
FHSYZTPIDQZBML
| 1,102.892841
|
C74H118O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[579.4411, 999], [829.707, 999], [837.6757, 999], [1103.9, 50], [1120.927, 100]]
|
[36.0, 6.0, 18.0, 5.0, 17.0, 2.0, 0.0, 0.0]
|
[[579.4411, 100.0], [829.707, 100.0], [837.6757, 100.0], [1120.927, 5.0]]
|
56
|
LP_00512139
|
PC 18:4_18:0
|
PC 36:4
|
PC
|
18:0_18:4
| 2
| 36
| 4
| 18
| 4
| null | 18
| 0
| null | 0
| 0
| null | 0
| 0
| null | 826.56036
|
[M+HCOO]-
|
Negative
| null |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
MGIFJPVLDQAGPZ-QXTOGSPWNA-N
|
MGIFJPVLDQAGPZ
| 781.562155
|
C44H80NO8P
| null | 5.15
| 5
| null |
MS-DIAL
| null | null | null | null |
[[224.0693, 100], [275.201, 600], [283.2635, 600], [482.2673, 50], [490.3299, 50], [500.2779, 50], [508.3405, 50], [766.5387, 999], [826.5604, 200]]
|
[18.0, 4.0, 18.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[224.0693, 5.0], [275.201, 58.0], [283.2635, 58.0], [766.5387, 100.0], [826.5604, 16.0]]
|
57
|
LP_00739009
|
TG 20:0_17:0_16:3
|
TG 53:3
|
TG
|
16:3_17:0_20:0
| 3
| 53
| 3
| 20
| 0
| null | 17
| 0
| null | 16
| 3
| null | 0
| 0
| null | 893.75686
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC
| null |
KUDNMDSBUMKHIB-ALIVEHQZNA-N
|
KUDNMDSBUMKHIB
| 870.767641
|
C56H102O6
| null | 11.01
| 1
| null |
MS-DIAL
| null | null | null | null |
[[581.4548, 200], [623.5017, 200], [643.5643, 200], [893.7568, 999]]
|
[20.0, 0.0, 17.0, 0.0, 16.0, 3.0, 0.0, 0.0]
|
[[893.7568, 100.0]]
|
58
|
LP_01529095
|
PE 30:6_28:6
|
PE 58:12
|
PE
|
28:6_30:6
| 2
| 58
| 12
| 30
| 6
| null | 28
| 6
| null | 0
| 0
| null | 0
| 0
| null | 1,032.74158
|
[M+H]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
| null |
FMMSUMXVBDTFTH-WDHWEUMLNA-N
|
FMMSUMXVBDTFTH
| 1,031.734306
|
C63H102NO8P
| null | 8.4
| 1
| null |
MS-DIAL
| null | null | null | null |
[[395.3312, 50], [423.3625, 50], [891.7225, 999], [1032.742, 50]]
|
[30.0, 6.0, 28.0, 6.0, 0.0, 0.0, 0.0, 0.0]
|
[[891.7225, 100.0]]
|
59
|
LP_00799539
|
TG 32:5_32:0_9:0
|
TG 73:5
|
TG
|
9:0_32:0_32:5
| 3
| 73
| 5
| 32
| 5
| null | 32
| 0
| null | 9
| 0
| null | 0
| 0
| null | 1,165.08317
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
JCSBIVYJICNVDI-IOLAYHNKNA-N
|
JCSBIVYJICNVDI
| 1,147.049342
|
C76H138O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[667.5663, 999], [677.6445, 999], [989.926, 999], [1148.057, 50], [1165.083, 100]]
|
[32.0, 5.0, 32.0, 0.0, 9.0, 0.0, 0.0, 0.0]
|
[[667.5663, 100.0], [677.6445, 100.0], [989.926, 100.0], [1165.083, 5.0]]
|
60
|
LP_01756741
|
TG 38:1_21:0_12:0
|
TG 71:1
|
TG
|
12:0_21:0_38:1
| 3
| 71
| 1
| 38
| 1
| null | 21
| 0
| null | 12
| 0
| null | 0
| 0
| null | 1,145.11447
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC
| null |
CJEJRNWKUVRCSF-OHYPFYFLNA-N
|
CJEJRNWKUVRCSF
| 1,127.080642
|
C74H142O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[565.5194, 999], [801.7697, 999], [927.9104, 999], [1128.088, 50], [1145.115, 100]]
|
[38.0, 1.0, 21.0, 0.0, 12.0, 0.0, 0.0, 0.0]
|
[[565.5194, 100.0], [801.7697, 100.0], [927.9104, 100.0], [1145.115, 5.0]]
|
61
|
LP_01290978
|
DGCC 38:9_28:1
|
DGCC 66:10
|
DGCC
|
28:1_38:9
| 2
| 66
| 10
| 38
| 9
| null | 28
| 1
| null | 0
| 0
| null | 0
| 0
| null | 1,184.9791
|
[M+H]+
|
Positive
| null |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
WXHYJKPLXJXWLC-XFKFKHDBNA-N
|
WXHYJKPLXJXWLC
| 1,183.97182
|
C76H129NO8
| null | 11.74
| 3
| null |
MS-DIAL
| null | null | null | null |
[[104.107, 200], [132.1019, 100], [638.5357, 50], [656.5463, 50], [762.567, 50], [780.5775, 50], [1184.979, 999]]
|
[38.0, 9.0, 28.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[104.107, 16.0], [132.1019, 5.0], [1184.979, 100.0]]
|
62
|
LP_00767434
|
TG 28:6_19:2_18:5
|
TG 65:13
|
TG
|
18:5_19:2_28:6
| 3
| 65
| 13
| 28
| 6
| null | 19
| 2
| null | 18
| 5
| null | 0
| 0
| null | 1,041.78816
|
[M+Na]+
|
Positive
| null |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
OPESJAKDBFBIIG-ZPTRYBJXNA-N
|
OPESJAKDBFBIIG
| 1,018.798941
|
C68H106O6
| null | 10.85
| 1
| null |
MS-DIAL
| null | null | null | null |
[[629.4548, 200], [747.533, 200], [767.5955, 200], [1041.788, 999]]
|
[28.0, 6.0, 19.0, 2.0, 18.0, 5.0, 0.0, 0.0]
|
[[1041.788, 100.0]]
|
63
|
LP_00385467
|
PE-O 18:4_18:2
|
PE-O 36:6
|
PE-O
|
18:4_18:2
| 2
| 36
| 6
| 18
| 4
| null | 18
| 2
| null | 0
| 0
| null | 0
| 0
| null | 722.51192
|
[M+H]+
|
Positive
| null |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
| null |
JGRGAUWDDAQIAG-IVCSMOBKNA-N
|
JGRGAUWDDAQIAG
| 721.50464
|
C41H72NO7P
| null | 4.13
| 4
| null |
MS-DIAL
| null | null | null | null |
[[288.269, 200], [337.2739, 999], [386.2459, 500], [581.4929, 200], [722.5119, 100]]
|
[18.0, 4.0, 18.0, 2.0, 0.0, 0.0, 0.0, 0.0]
|
[[288.269, 11.0], [337.2739, 100.0], [386.2459, 44.0], [581.4929, 11.0]]
|
64
|
LP_01711956
|
TG 26:7_22:3_19:0
|
TG 67:10
|
TG
|
19:0_22:3_26:7
| 3
| 67
| 10
| 26
| 7
| null | 22
| 3
| null | 19
| 0
| null | 0
| 0
| null | 1,075.86641
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
| null |
KEXSHWFFWHLMBB-LNKZXBFONA-N
|
KEXSHWFFWHLMBB
| 1,052.877191
|
C70H116O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[693.58, 200], [741.58, 200], [777.58, 200], [1075.866, 999]]
|
[26.0, 7.0, 22.0, 3.0, 19.0, 0.0, 0.0, 0.0]
|
[[1075.866, 100.0]]
|
65
|
LP_00510150
|
PC 17:2_13:1
|
PC 30:3
|
PC
|
13:1_17:2
| 2
| 30
| 3
| 17
| 2
| null | 13
| 1
| null | 0
| 0
| null | 0
| 0
| null | 744.48211
|
[M+HCOO]-
|
Negative
| null |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP([O-])(=O)OCC[N+](C)(C)C
| null |
DFNCWAXRXSQPKY-NXBLTDFXNA-N
|
DFNCWAXRXSQPKY
| 699.483905
|
C38H70NO8P
| null | 3.62
| 5
| null |
MS-DIAL
| null | null | null | null |
[[211.1697, 600], [224.0693, 100], [265.2166, 600], [418.236, 50], [436.2466, 50], [472.2829, 50], [490.2935, 50], [684.4604, 999], [744.4821, 200]]
|
[17.0, 2.0, 13.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[211.1697, 58.0], [224.0693, 5.0], [265.2166, 58.0], [684.4604, 100.0], [744.4821, 16.0]]
|
66
|
LP_01500818
|
PC 38:2_28:0
|
PC 66:2
|
PC
|
28:0_38:2
| 2
| 66
| 2
| 38
| 2
| null | 28
| 0
| null | 0
| 0
| null | 0
| 0
| null | 1,229.05218
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC
| null |
QZFMBNDBFLQFDY-UJTOJERFNA-N
|
QZFMBNDBFLQFDY
| 1,206.062957
|
C74H144NO8P
| null | 12.1
| 6
| null |
MS-DIAL
| null | null | null | null |
[[86.09643, 100], [146.9818, 400], [184.0733, 800], [1024.004, 400], [1045.986, 600], [1169.979, 500], [1229.052, 999]]
|
[38.0, 2.0, 28.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[146.9818, 33.0], [184.0733, 78.0], [1024.004, 33.0], [1045.986, 56.0], [1169.979, 44.0], [1229.052, 100.0]]
|
67
|
LP_01751051
|
TG 36:3_21:1_11:0
|
TG 68:4
|
TG
|
11:0_21:1_36:3
| 3
| 68
| 4
| 36
| 3
| null | 21
| 1
| null | 11
| 0
| null | 0
| 0
| null | 1,097.02057
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC
| null |
ZMMQRONGNLFGIP-GMGOVFFMNA-N
|
ZMMQRONGNLFGIP
| 1,078.986742
|
C71H130O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[549.488, 999], [755.6914, 999], [893.8322, 999], [1079.994, 50], [1097.021, 100]]
|
[36.0, 3.0, 21.0, 1.0, 11.0, 0.0, 0.0, 0.0]
|
[[549.488, 100.0], [755.6914, 100.0], [893.8322, 100.0], [1097.021, 5.0]]
|
68
|
LP_00816926
|
TG 28:7_26:6_12:0
|
TG 66:13
|
TG
|
12:0_26:6_28:7
| 3
| 66
| 13
| 28
| 7
| null | 26
| 6
| null | 12
| 0
| null | 0
| 0
| null | 1,050.84842
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
BEGMWKBFOQIXPE-OMARWGCINA-N
|
BEGMWKBFOQIXPE
| 1,032.814591
|
C69H108O6
| null | 11.16
| 4
| null |
MS-DIAL
| null | null | null | null |
[[623.5036, 999], [649.5192, 999], [833.6443, 999], [1033.822, 50], [1050.848, 100]]
|
[28.0, 7.0, 26.0, 6.0, 12.0, 0.0, 0.0, 0.0]
|
[[623.5036, 100.0], [649.5192, 100.0], [833.6443, 100.0], [1050.848, 5.0]]
|
69
|
LP_00847261
|
TG 22:6_18:1_16:0
|
TG 56:7
|
TG
|
16:0_18:1_22:6
| 3
| 56
| 7
| 22
| 6
| null | 18
| 1
| null | 16
| 0
| null | 0
| 0
| null | 922.78582
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC
| null |
YGOKCUTVSFRDFI-HTDOMISSNA-N
|
YGOKCUTVSFRDFI
| 904.751991
|
C59H100O6
| null | 10.32
| 4
| null |
MS-DIAL
| null | null | null | null |
[[577.5192, 999], [623.5035, 999], [649.5192, 999], [905.7593, 50], [922.7858, 100]]
|
[22.0, 6.0, 18.0, 1.0, 16.0, 0.0, 0.0, 0.0]
|
[[577.5192, 100.0], [623.5035, 100.0], [649.5192, 100.0], [922.7858, 5.0]]
|
70
|
LP_01288216
|
DGCC 36:6_22:2
|
DGCC 58:8
|
DGCC
|
22:2_36:6
| 2
| 58
| 8
| 36
| 6
| null | 22
| 2
| null | 0
| 0
| null | 0
| 0
| null | 1,076.8852
|
[M+H]+
|
Positive
| null |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
ZAQOQPBUHPASRZ-XXTPCVLLNA-N
|
ZAQOQPBUHPASRZ
| 1,075.87792
|
C68H117NO8
| null | 9.98
| 3
| null |
MS-DIAL
| null | null | null | null |
[[104.107, 200], [132.1019, 100], [552.4261, 50], [570.4367, 50], [740.5825, 50], [758.5931, 50], [1076.885, 999]]
|
[36.0, 6.0, 22.0, 2.0, 0.0, 0.0, 0.0, 0.0]
|
[[104.107, 16.0], [132.1019, 5.0], [1076.885, 100.0]]
|
71
|
LP_00327551
|
DG 22:5_8:0
|
DG 30:5
|
DG
|
8:0_22:5
| 2
| 30
| 5
| 22
| 5
| null | 8
| 0
| null | 0
| 0
| null | 0
| 0
| null | 548.43095
|
[M+NH4]+
|
Positive
| null |
CCCCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
DJXJTJKDICBWFD-GJCLIZKUNA-N
|
DJXJTJKDICBWFD
| 530.397125
|
C33H54O5
| null | 4.14
| 3
| null |
MS-DIAL
| null | null | null | null |
[[201.1487, 999], [387.2894, 999], [513.3939, 400], [531.4044, 50]]
|
[22.0, 5.0, 8.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[201.1487, 100.0], [387.2894, 100.0], [513.3939, 37.0]]
|
72
|
LP_00835631
|
TG 34:9_21:0_14:1
|
TG 69:10
|
TG
|
14:1_21:0_34:9
| 3
| 69
| 10
| 34
| 9
| null | 21
| 0
| null | 14
| 1
| null | 0
| 0
| null | 1,098.94232
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
GSHWYZJTKBKODG-HZJPMVNLNA-N
|
GSHWYZJTKBKODG
| 1,080.908492
|
C72H120O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[591.5349, 999], [755.5975, 999], [855.7226, 999], [1081.916, 50], [1098.942, 100]]
|
[34.0, 9.0, 21.0, 0.0, 14.0, 1.0, 0.0, 0.0]
|
[[591.5349, 100.0], [755.5975, 100.0], [855.7226, 100.0], [1098.942, 5.0]]
|
73
|
LP_01520117
|
PE 22:0_8:0
|
PE 30:0
|
PE
|
8:0_22:0
| 2
| 30
| 0
| 22
| 0
| null | 8
| 0
| null | 0
| 0
| null | 0
| 0
| null | 664.49118
|
[M+H]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN
| null |
RNIAXIVCYJOHLR-UHFFFAOYNA-N
|
RNIAXIVCYJOHLR
| 663.483905
|
C35H70NO8P
| null | 4.71
| 1
| null |
MS-DIAL
| null | null | null | null |
[[127.1122, 50], [323.3312, 50], [523.4721, 999], [664.4911, 50]]
|
[22.0, 0.0, 8.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[523.4721, 100.0]]
|
74
|
LP_00680682
|
TG 18:5_12:0_10:0
|
TG 40:5
|
TG
|
10:0_12:0_18:5
| 3
| 40
| 5
| 18
| 5
| null | 12
| 0
| null | 10
| 0
| null | 0
| 0
| null | 707.52211
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
XVXXFESRDDVBRF-OVTLQWMONA-N
|
XVXXFESRDDVBRF
| 684.53289
|
C43H72O6
| null | 6.55
| 1
| null |
MS-DIAL
| null | null | null | null |
[[433.3295, 200], [507.3452, 200], [535.3764, 200], [707.5221, 999]]
|
[18.0, 5.0, 12.0, 0.0, 10.0, 0.0, 0.0, 0.0]
|
[[707.5221, 100.0]]
|
75
|
LP_00332686
|
DG 44:1_22:1
|
DG 66:2
|
DG
|
22:1_44:1
| 2
| 66
| 2
| 44
| 1
| null | 22
| 1
| null | 0
| 0
| null | 0
| 0
| null | 1,059.0413
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
| null |
XOVYIWJLNXCZSJ-QUOYTPRUNA-N
|
XOVYIWJLNXCZSJ
| 1,041.007477
|
C69H132O5
| null | 12.1
| 3
| null |
MS-DIAL
| null | null | null | null |
[[395.3524, 999], [703.6965, 999], [1024.004, 400], [1042.015, 50]]
|
[44.0, 1.0, 22.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[395.3524, 100.0], [703.6965, 100.0], [1024.004, 37.0]]
|
76
|
LP_01303156
|
DGTS 20:0_18:4
|
DGTS 38:4
|
DGTS
|
20:0_18:4
| 2
| 38
| 4
| 20
| 0
| null | 18
| 4
| null | 0
| 0
| null | 0
| 0
| null | 788.63988
|
[M+H]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
ZHEZHTZDOYGOMH-RQYUUTRONA-N
|
ZHEZHTZDOYGOMH
| 787.632604
|
C48H85NO7
| null | 6.03
| 6
| null |
MS-DIAL
| null | null | null | null |
[[144.1019, 50], [236.1492, 400], [476.337, 300], [494.3476, 300], [512.431, 300], [530.4415, 300], [788.6399, 999]]
|
[20.0, 0.0, 18.0, 4.0, 0.0, 0.0, 0.0, 0.0]
|
[[236.1492, 37.0], [476.337, 26.0], [494.3476, 26.0], [512.431, 26.0], [530.4415, 26.0], [788.6399, 100.0]]
|
77
|
LP_00824772
|
TG 20:2_18:5_13:1
|
TG 51:8
|
TG
|
13:1_18:5_20:2
| 3
| 51
| 8
| 20
| 2
| null | 18
| 5
| null | 13
| 1
| null | 0
| 0
| null | 850.69192
|
[M+NH4]+
|
Positive
| null |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
HMGRTRPIXFJUQB-GQSIDHFDNA-N
|
HMGRTRPIXFJUQB
| 832.658091
|
C54H88O6
| null | 8.44
| 4
| null |
MS-DIAL
| null | null | null | null |
[[525.394, 999], [559.4722, 999], [621.4879, 999], [833.6653, 50], [850.6919, 100]]
|
[20.0, 2.0, 18.0, 5.0, 13.0, 1.0, 0.0, 0.0]
|
[[525.394, 100.0], [559.4722, 100.0], [621.4879, 100.0], [850.6919, 5.0]]
|
78
|
LP_00719143
|
TG 34:9_16:3_15:0
|
TG 65:12
|
TG
|
15:0_16:3_34:9
| 3
| 65
| 12
| 34
| 9
| null | 16
| 3
| null | 15
| 0
| null | 0
| 0
| null | 1,043.80381
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC
| null |
IMZPSTLJVWOHJN-YZGULIGZNA-N
|
IMZPSTLJVWOHJN
| 1,020.814591
|
C68H108O6
| null | 11.22
| 1
| null |
MS-DIAL
| null | null | null | null |
[[553.4235, 200], [793.6112, 200], [801.5799, 200], [1043.804, 999]]
|
[34.0, 9.0, 16.0, 3.0, 15.0, 0.0, 0.0, 0.0]
|
[[1043.804, 100.0]]
|
79
|
LP_00795388
|
TG 20:5_18:2_9:0
|
TG 47:7
|
TG
|
9:0_18:2_20:5
| 3
| 47
| 7
| 20
| 5
| null | 18
| 2
| null | 9
| 0
| null | 0
| 0
| null | 796.64497
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
| null |
XYKZSZXDDVTGBK-HPMVSHBQNA-N
|
XYKZSZXDDVTGBK
| 778.61114
|
C50H82O6
| null | 7.62
| 4
| null |
MS-DIAL
| null | null | null | null |
[[477.394, 999], [499.3783, 999], [621.4878, 999], [779.6184, 50], [796.645, 100]]
|
[20.0, 5.0, 18.0, 2.0, 9.0, 0.0, 0.0, 0.0]
|
[[477.394, 100.0], [499.3783, 100.0], [621.4878, 100.0], [796.645, 5.0]]
|
80
|
LP_00761655
|
TG 22:6_22:2_18:2
|
TG 62:10
|
TG
|
18:2_22:2_22:6
| 3
| 62
| 10
| 22
| 6
| null | 22
| 2
| null | 18
| 2
| null | 0
| 0
| null | 1,005.78816
|
[M+Na]+
|
Positive
| null |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
OXHHTPCOKZQLRM-SIFURZTKNA-N
|
OXHHTPCOKZQLRM
| 982.798941
|
C65H106O6
| null | 10.92
| 1
| null |
MS-DIAL
| null | null | null | null |
[[669.4861, 200], [677.5486, 200], [725.5486, 200], [1005.788, 999]]
|
[22.0, 6.0, 22.0, 2.0, 18.0, 2.0, 0.0, 0.0]
|
[[1005.788, 100.0]]
|
81
|
LP_01293358
|
DGCC 34:8_32:9
|
DGCC 66:17
|
DGCC
|
34:8_32:9
| 2
| 66
| 17
| 34
| 8
| null | 32
| 9
| null | 0
| 0
| null | 0
| 0
| null | 1,170.86955
|
[M+H]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
XBIYCWVFMSOUQY-LEKMIGIMNA-N
|
XBIYCWVFMSOUQY
| 1,169.86227
|
C76H115NO8
| null | 9.11
| 3
| null |
MS-DIAL
| null | null | null | null |
[[104.107, 200], [132.1019, 100], [678.4731, 50], [696.4836, 50], [708.52, 50], [726.5306, 50], [1170.87, 999]]
|
[34.0, 8.0, 32.0, 9.0, 0.0, 0.0, 0.0, 0.0]
|
[[104.107, 16.0], [132.1019, 5.0], [1170.87, 100.0]]
|
82
|
LP_01518188
|
PE 44:12_36:1
|
PE 80:13
|
PE
|
36:1_44:12
| 2
| 80
| 13
| 44
| 12
| null | 36
| 1
| null | 0
| 0
| null | 0
| 0
| null | 1,337.05568
|
[M-H]-
|
Negative
| null |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
UAARHGUKLRHXEZ-RMMVINCKNA-N
|
UAARHGUKLRHXEZ
| 1,338.062957
|
C85H144NO8P
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[196.038, 100], [533.5294, 999], [623.4825, 999], [712.5648, 50], [730.5754, 50], [802.5179, 50], [820.5284, 50], [1337.056, 700]]
|
[44.0, 12.0, 36.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[196.038, 5.0], [533.5294, 100.0], [623.4825, 100.0], [1337.056, 68.0]]
|
83
|
LP_01656043
|
TG 28:1_16:3_14:1
|
TG 58:5
|
TG
|
14:1_16:3_28:1
| 3
| 58
| 5
| 28
| 1
| null | 16
| 3
| null | 14
| 1
| null | 0
| 0
| null | 959.80381
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC
| null |
NSMZFKZCSWCQRJ-WMPHVNQDNA-N
|
NSMZFKZCSWCQRJ
| 936.814591
|
C61H108O6
| null | 11.55
| 1
| null |
MS-DIAL
| null | null | null | null |
[[537.3922, 200], [709.6112, 200], [733.6112, 200], [959.8038, 999]]
|
[28.0, 1.0, 16.0, 3.0, 14.0, 1.0, 0.0, 0.0]
|
[[959.8038, 100.0]]
|
84
|
LP_01454936
|
PC 22:1_19:2
|
PC 41:3
|
PC
|
22:1_19:2
| 2
| 41
| 3
| 22
| 1
| null | 19
| 2
| null | 0
| 0
| null | 0
| 0
| null | 898.65426
|
[M+HCOO]-
|
Negative
| null |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
| null |
WKLRIRXPRQTNLW-WLTVMYFTNA-N
|
WKLRIRXPRQTNLW
| 853.656056
|
C49H92NO8P
| null | 6.88
| 5
| null |
MS-DIAL
| null | null | null | null |
[[224.0693, 100], [293.2479, 600], [337.3105, 600], [500.3143, 50], [518.3249, 50], [544.3768, 50], [562.3874, 50], [838.6326, 999], [898.6542, 200]]
|
[22.0, 1.0, 19.0, 2.0, 0.0, 0.0, 0.0, 0.0]
|
[[224.0693, 5.0], [293.2479, 58.0], [337.3105, 58.0], [838.6326, 100.0], [898.6542, 16.0]]
|
85
|
LP_01323627
|
PE-O 24:2_21:1
|
PE-O 45:3
|
PE-O
|
24:2_21:1
| 2
| 45
| 3
| 24
| 2
| null | 21
| 1
| null | 0
| 0
| null | 0
| 0
| null | 852.68517
|
[M-H]-
|
Negative
| null |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)COP(O)(=O)OCCN
| null |
ZLFNOWXMFJWXID-RWLIYIGXNA-N
|
ZLFNOWXMFJWXID
| 853.692441
|
C50H96NO7P
| null | 7.85
| 2
| null |
MS-DIAL
| null | null | null | null |
[[323.2948, 999], [546.3925, 250], [852.6852, 500]]
|
[24.0, 2.0, 21.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[323.2948, 100.0], [852.6852, 33.0]]
|
86
|
LP_01269136
|
DG 32:5_8:0
|
DG 40:5
|
DG
|
8:0_32:5
| 2
| 40
| 5
| 32
| 5
| null | 8
| 0
| null | 0
| 0
| null | 0
| 0
| null | 693.54285
|
[M+Na]+
|
Positive
| null |
CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
SWAUCSBNGLZTAO-GJCLIZKUNA-N
|
SWAUCSBNGLZTAO
| 670.553625
|
C43H74O5
| null | 6.93
| 1
| null |
MS-DIAL
| null | null | null | null |
[[693.5428, 999]]
|
[32.0, 5.0, 8.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[693.5428, 100.0]]
|
87
|
LP_00932659
|
PC 16:0_15:0
|
PC 31:0
|
PC
|
15:0_16:0
| 2
| 31
| 0
| 16
| 0
| null | 15
| 0
| null | 0
| 0
| null | 0
| 0
| null | 720.554
|
[M+H]+
|
Positive
| null |
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
| null | null |
LLHISNQVRRYJGL
| 719.546505
|
C39H78NO8P
| null | null | 1
| null |
MassSpecGym
| null | null | null | null |
[[166.044708, 0.002796948120643561], [173.173737, 4.5962229005189315e-05], [184.03891, 1.0], [185.663971, 0.0002511514195919248], [220.205109, 6.493309832158854e-05], [227.138977, 4.2023568462749726e-05], [240.119507, 6.415028129314798e-05], [241.227463, 0.00026289650391026067], [242.935852, 2.0929448844423386e-05], [253.204086, 6.115257569060388e-05], [264.483337, 5.0379739136963284e-05], [280.513092, 0.0001135900105755285], [283.326538, 0.0005840700707570975], [297.692566, 0.00012447375304972487], [299.367554, 6.876806677648244e-05], [311.254364, 0.00017474477555466832], [342.243225, 7.628627453515158e-05], [346.255402, 0.00011230234297428413], [347.667175, 3.719285557666463e-05], [350.559631, 4.189893175726303e-05], [358.581177, 5.45941259328168e-05], [371.218689, 0.00020599981285242437], [382.480927, 0.00013804652098921714], [386.34137, 7.800285494521558e-05], [393.669312, 0.00015673542076134856], [408.327942, 0.00019991379755942459], [414.317322, 3.788731190152179e-05], [422.552063, 0.00026451319484876795], [447.423584, 8.151680942221419e-05], [449.844727, 6.762780066297178e-05], [464.38562, 0.0072924215346996165], [465.563354, 3.816466421081051e-05], [466.245728, 0.00016332384595228733], [468.516052, 0.00022957534146725886], [471.757629, 9.114211193354173e-05], [477.511902, 8.496457292416099e-05], [478.360718, 0.0034475101936261437], [479.005981, 6.646421926297466e-05], [481.345154, 0.000103972720605674], [482.398376, 0.005458372808511336], [483.567871, 0.000677929121584768], [484.637207, 4.041244302663969e-05], [495.708679, 0.00039812981776977165], [496.427246, 0.01113082533652008], [497.584656, 0.00027764993797380435], [505.154785, 4.0042831934615694e-05], [507.284241, 4.078569444727574e-05], [509.589294, 8.428927923820396e-05], [510.505188, 0.0002905812730112214], [529.742554, 0.00018160863106321602], [537.69104, 0.0021915554741908875], [539.471069, 0.00038232584660163573], [545.747925, 4.09334045992362e-05], [549.542419, 2.894051063842482e-05], [551.617004, 3.5402415317462256e-05], [557.79541, 5.23661684517118e-05], [558.68103, 0.0002619176819157468], [561.74469, 4.70211414112737e-05], [565.582153, 0.00015283002594907537], [573.72998, 4.819046014736131e-05], [579.61731, 2.9257091943455973e-05], [587.630005, 8.340435162861647e-05], [588.813782, 0.00012232482633908217], [590.340515, 0.00012311694147958954], [597.76239, 0.00017985568237019123], [599.765381, 5.29128923498705e-05], [600.74176, 0.00029169359705695025], [601.403625, 0.00016021409841754893], [603.770752, 8.773684863171953e-05], [605.644409, 9.35301134072543e-05], [613.117371, 0.00010194786418575142], [614.407166, 0.00020849656277921108], [619.644653, 0.00010906339241276681], [620.408386, 6.119340210327225e-05], [621.615051, 0.0015698535700488304], [622.718445, 0.004966586805499274], [623.528625, 0.0001640379581423863], [631.762146, 0.00015259711810632905], [634.687012, 7.220107485554981e-05], [636.563843, 5.367554119409501e-05], [642.858215, 9.682020358513897e-05], [660.630127, 0.00021069758691995562], [662.355408, 8.762621637223077e-05], [664.404846, 5.638775466166015e-05], [675.438599, 0.0002801870401795503], [677.747559, 0.0003879347815559203], [684.848877, 0.00014327862465425678], [702.479919, 0.0004373555200330939], [703.690186, 0.0003334149323280532], [719.740234, 0.0010881160386566147], [720.55658, 0.0003874312165537102], [721.609436, 0.0013720508735128006]]
|
[16.0, 0.0, 15.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[184.03891, 100.0]]
|
88
|
LP_01810630
|
TG 32:3_18:4_17:1
|
TG 67:8
|
TG
|
17:1_18:4_32:3
| 3
| 67
| 8
| 32
| 3
| null | 18
| 4
| null | 17
| 1
| null | 0
| 0
| null | 1,074.94232
|
[M+NH4]+
|
Positive
| null |
CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
VEHAFXKWZYZVGU-VDUKXEMUNA-N
|
VEHAFXKWZYZVGU
| 1,056.908492
|
C70H120O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[583.4724, 999], [781.707, 999], [789.6757, 999], [1057.916, 50], [1074.942, 100]]
|
[32.0, 3.0, 18.0, 4.0, 17.0, 1.0, 0.0, 0.0]
|
[[583.4724, 100.0], [781.707, 100.0], [789.6757, 100.0], [1074.942, 5.0]]
|
89
|
LP_01651152
|
TG 36:1_16:2_14:0
|
TG 66:3
|
TG
|
14:0_16:2_36:1
| 3
| 66
| 3
| 36
| 1
| null | 16
| 2
| null | 14
| 0
| null | 0
| 0
| null | 1,075.96031
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCC
| null |
GJPUWBWRBFWFDB-WMLYDFCYNA-N
|
GJPUWBWRBFWFDB
| 1,052.971092
|
C69H128O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[541.4236, 200], [823.7521, 200], [847.7521, 200], [1075.96, 999]]
|
[36.0, 1.0, 16.0, 2.0, 14.0, 0.0, 0.0, 0.0]
|
[[1075.96, 100.0]]
|
90
|
LP_00823369
|
TG 17:2_16:0_13:1
|
TG 46:3
|
TG
|
13:1_16:0_17:2
| 3
| 46
| 3
| 17
| 2
| null | 16
| 0
| null | 13
| 1
| null | 0
| 0
| null | 790.69192
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCC
| null |
OGZXSUPKGPXWAL-ZBIIOCOSNA-N
|
OGZXSUPKGPXWAL
| 772.658091
|
C49H88O6
| null | 8.78
| 4
| null |
MS-DIAL
| null | null | null | null |
[[507.4409, 999], [517.4253, 999], [561.4879, 999], [773.6653, 50], [790.6919, 100]]
|
[17.0, 2.0, 16.0, 0.0, 13.0, 1.0, 0.0, 0.0]
|
[[507.4409, 100.0], [517.4253, 100.0], [561.4879, 100.0], [790.6919, 5.0]]
|
91
|
LP_01452779
|
PC 28:7_16:1
|
PC 44:8
|
PC
|
16:1_28:7
| 2
| 44
| 8
| 28
| 7
| null | 16
| 1
| null | 0
| 0
| null | 0
| 0
| null | 930.62296
|
[M+HCOO]-
|
Negative
| null |
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
FYPQCFZBLUCCGU-GXRYSNHANA-N
|
FYPQCFZBLUCCGU
| 885.624755
|
C52H88NO8P
| null | 5.96
| 5
| null |
MS-DIAL
| null | null | null | null |
[[224.0693, 100], [253.2166, 600], [409.3105, 600], [460.283, 50], [478.2935, 50], [616.3768, 50], [634.3874, 50], [870.6013, 999], [930.623, 200]]
|
[28.0, 7.0, 16.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[224.0693, 5.0], [253.2166, 58.0], [409.3105, 58.0], [870.6013, 100.0], [930.623, 16.0]]
|
92
|
LP_01839428
|
TG 32:8_22:6_20:3
|
TG 74:17
|
TG
|
20:3_22:6_32:8
| 3
| 74
| 17
| 32
| 8
| null | 22
| 6
| null | 20
| 3
| null | 0
| 0
| null | 1,154.91102
|
[M+NH4]+
|
Positive
| null |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
| null |
SZAGIJDMPNOQEL-STYZCJFUNA-N
|
SZAGIJDMPNOQEL
| 1,136.877191
|
C77H116O6
| null | 12.01
| 4
| null |
MS-DIAL
| null | null | null | null |
[[673.5193, 999], [809.6444, 999], [831.6287, 999], [1137.885, 50], [1154.911, 100]]
|
[32.0, 8.0, 22.0, 6.0, 20.0, 3.0, 0.0, 0.0]
|
[[673.5193, 100.0], [809.6444, 100.0], [831.6287, 100.0], [1154.911, 5.0]]
|
93
|
LP_00932988
|
PC 18:2_16:1
|
PC 34:3
|
PC
|
16:1_18:2
| 2
| 34
| 3
| 18
| 2
| null | 16
| 1
| null | 0
| 0
| null | 0
| 0
| null | 756.554
|
[M+H]+
|
Positive
| null |
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
| null | null |
QJWDAOSZZYVBJZ
| 755.546505
|
C42H78NO8P
| null | null | 1
| null |
MassSpecGym
| null | null | null | null |
[[165.9888, 0.0024430985073547913], [184.011398, 1.0], [185.455551, 0.00017987091452612418], [186.067902, 0.00021781851832801123], [220.169403, 0.000301967500177249], [254.12912, 8.422981295942827e-05], [255.240204, 8.855360264988432e-05], [261.120728, 5.7892661705547913e-05], [292.261658, 0.00012520538781388716], [304.17627, 0.00012508282881081901], [339.524597, 0.00033114561805687817], [390.348816, 0.00020572648971422825], [398.509827, 0.00016028379119185945], [422.179138, 0.00018427133881160213], [444.898621, 0.0001290136882576816], [445.536072, 0.00011933495243934029], [447.531494, 0.00015170249599046518], [450.377319, 0.0007660804279555752], [451.653259, 0.00010347102778013338], [452.671814, 9.249249923887189e-05], [473.530457, 0.0002235115582574638], [474.596924, 0.0011429488582151558], [476.510681, 0.003191823750070089], [478.40033, 0.0013456768414550453], [487.513184, 0.00020755301181984458], [492.606628, 0.001069489260563462], [494.445374, 0.006070780018915829], [496.414185, 0.003666817663362189], [498.400391, 7.761267962970943e-05], [499.264771, 0.0001590771077224498], [500.394836, 0.0008354245639790156], [502.479187, 0.003792446884379427], [503.455566, 0.00020423745343448345], [504.425293, 0.0008935865440891277], [518.40155, 0.0005389445486313364], [520.494568, 0.003983267886047189], [522.490662, 0.0016590773097631536], [528.530823, 0.0003779229418609339], [538.760742, 0.000479958553851957], [541.122009, 0.0008954973672150033], [545.523926, 8.698753140087888e-05], [546.522278, 0.0011668581104282197], [549.642578, 0.0002826695656727283], [553.395386, 0.0002690034434964905], [571.629272, 0.00013174143794593188], [572.727112, 0.0006780389632716878], [573.734802, 0.003115441005272984], [576.799561, 0.0005091035889565293], [577.466858, 0.0002326799800368956], [581.683533, 9.481913325464868e-05], [587.773071, 9.142011908353225e-05], [589.777039, 0.00021270183935817786], [593.52771, 0.00029246731644069155], [594.555359, 0.00012229094510099952], [595.707031, 6.447958902325831e-05], [597.57019, 0.00015520465842841063], [602.709351, 0.0002557989528174715], [604.86145, 0.00017907778798793871], [609.622498, 0.00022568112694226688], [615.681702, 0.00190830410462372], [616.471863, 0.0006560670181989555], [627.690186, 0.0007211883626408203], [631.732544, 0.0002138712287086865], [648.773376, 0.0001277306074520582], [669.496277, 0.00034572076769906685], [671.140198, 0.0003147119163699773], [678.040344, 0.00011165098487892156], [680.669312, 0.00043430969225400967], [681.779907, 0.0001238618060121938], [685.59021, 7.470631854497329e-05], [693.873535, 0.0004500445629502762], [695.593689, 0.0008486062926411309], [696.726929, 0.0044375539988535575], [697.618896, 0.016318450551696236], [698.690308, 0.0011631241164773926], [710.867493, 0.000496216684020851], [713.611145, 0.0006658976589691939], [714.95166, 0.00014377389977020187], [721.776123, 9.19266666388629e-05], [723.694397, 0.0007012621668124047], [724.806274, 0.0001094414084275997], [737.725159, 0.0006027306449871431], [738.757568, 0.00251714368940227], [739.656372, 0.0016286247413670463], [740.845032, 0.0007674960178055321], [741.539429, 0.00023309967603977978], [743.658813, 0.00027532879297825145], [747.280701, 0.0004026870672169959], [748.535156, 0.0006116149790012053], [755.787292, 0.00346223778615289], [756.748596, 0.0015649144640291087], [757.86084, 0.0007092263815112366]]
|
[18.0, 2.0, 16.0, 1.0, 0.0, 0.0, 0.0, 0.0]
|
[[184.011398, 100.0]]
|
94
|
LP_00670091
|
TG 36:7_19:2_8:0
|
TG 63:9
|
TG
|
8:0_19:2_36:7
| 3
| 63
| 9
| 36
| 7
| null | 19
| 2
| null | 8
| 0
| null | 0
| 0
| null | 1,021.81946
|
[M+Na]+
|
Positive
| null |
CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
| null |
NHTISDXBQDBQOT-LKGKAHDVNA-N
|
NHTISDXBQDBQOT
| 998.830241
|
C66H110O6
| null | 11.72
| 1
| null |
MS-DIAL
| null | null | null | null |
[[499.3766, 200], [727.5643, 200], [877.7051, 200], [1021.819, 999]]
|
[36.0, 7.0, 19.0, 2.0, 8.0, 0.0, 0.0, 0.0]
|
[[1021.819, 100.0]]
|
95
|
LP_01729861
|
TG 32:0_17:1_8:0
|
TG 57:1
|
TG
|
8:0_17:1_32:0
| 3
| 57
| 1
| 32
| 0
| null | 17
| 1
| null | 8
| 0
| null | 0
| 0
| null | 948.89537
|
[M+NH4]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC
| null |
KPASJDRUBIAKSY-XDOYNYLZNA-N
|
KPASJDRUBIAKSY
| 930.861541
|
C60H114O6
| null | 12.1
| 4
| null |
MS-DIAL
| null | null | null | null |
[[451.3785, 999], [663.6287, 999], [787.7538, 999], [931.8688, 50], [948.8954, 100]]
|
[32.0, 0.0, 17.0, 1.0, 8.0, 0.0, 0.0, 0.0]
|
[[451.3785, 100.0], [663.6287, 100.0], [787.7538, 100.0], [948.8954, 5.0]]
|
96
|
LP_00355797
|
DGDG 20:1_17:2
|
DGDG 37:3
|
DGDG
|
20:1_17:2
| 2
| 37
| 3
| 20
| 1
| null | 17
| 2
| null | 0
| 0
| null | 0
| 0
| null | 1,001.64183
|
[M+HCOO]-
|
Negative
| null |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC
| null |
IUYDFCVDEPLNDC-HZWFLXIQNA-N
|
IUYDFCVDEPLNDC
| 956.643622
|
C52H92O15
| null | 4.79
| 10
| null |
MS-DIAL
| null | null | null | null |
[[265.2166, 600], [309.2792, 600], [379.1246, 500], [397.1352, 999], [415.1457, 200], [645.3494, 300], [663.3599, 300], [689.4119, 300], [707.4225, 300], [955.6364, 500], [1001.642, 100]]
|
[20.0, 1.0, 17.0, 2.0, 0.0, 0.0, 0.0, 0.0]
|
[[265.2166, 56.0], [309.2792, 56.0], [379.1246, 44.0], [397.1352, 100.0], [415.1457, 11.0], [645.3494, 22.0], [663.3599, 22.0], [689.4119, 22.0], [707.4225, 22.0], [955.6364, 44.0]]
|
97
|
LP_01330207
|
PE-O 28:2_11:0
|
PE-O 39:2
|
PE-O
|
28:2_11:0
| 2
| 39
| 2
| 28
| 2
| null | 11
| 0
| null | 0
| 0
| null | 0
| 0
| null | 772.62147
|
[M+H]+
|
Positive
| null |
CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)COP(O)(=O)OCCN
| null |
GCCZIQVLEXZNIJ-NFYLBXPENA-N
|
GCCZIQVLEXZNIJ
| 771.614191
|
C44H86NO7P
| null | 6.55
| 4
| null |
MS-DIAL
| null | null | null | null |
[[243.1957, 999], [432.4567, 200], [530.4335, 500], [631.6024, 200], [772.6215, 100]]
|
[28.0, 2.0, 11.0, 0.0, 0.0, 0.0, 0.0, 0.0]
|
[[243.1957, 100.0], [432.4567, 11.0], [530.4335, 44.0], [631.6024, 11.0]]
|
98
|
LP_01628693
|
TG 28:3_13:0_11:0
|
TG 52:3
|
TG
|
11:0_13:0_28:3
| 3
| 52
| 3
| 28
| 3
| null | 13
| 0
| null | 11
| 0
| null | 0
| 0
| null | 879.74121
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC
| null |
VZNWXOXJPQYHCF-KPPCTYPMNA-N
|
VZNWXOXJPQYHCF
| 856.751991
|
C55H100O6
| null | 10.71
| 1
| null |
MS-DIAL
| null | null | null | null |
[[461.3609, 200], [665.5486, 200], [693.5799, 200], [879.7412, 999]]
|
[28.0, 3.0, 13.0, 0.0, 11.0, 0.0, 0.0, 0.0]
|
[[879.7412, 100.0]]
|
99
|
LP_00757771
|
TG 31:0_18:2_18:1
|
TG 67:3
|
TG
|
18:1_18:2_31:0
| 3
| 67
| 3
| 31
| 0
| null | 18
| 2
| null | 18
| 1
| null | 0
| 0
| null | 1,089.97596
|
[M+Na]+
|
Positive
| null |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
| null |
BABCNJVQRREITF-KINQPWHPNA-N
|
BABCNJVQRREITF
| 1,066.986742
|
C70H130O6
| null | 12.1
| 1
| null |
MS-DIAL
| null | null | null | null |
[[623.5018, 200], [807.7208, 200], [809.7365, 200], [1089.976, 999]]
|
[31.0, 0.0, 18.0, 2.0, 18.0, 1.0, 0.0, 0.0]
|
[[1089.976, 100.0]]
|
End of preview.
YAML Metadata
Warning:
empty or missing yaml metadata in repo card
(https://huggingface.co/docs/hub/datasets-cards)
Data Source
- MS DIAL Lipidome Atlas
- GNPS
- MassBank
- MoNA
- PNNL-Lipids
- MassSpecGym
*Preprocessing for comprehensive MS2 databases (like MassSpecGym) involved retaining only lipids by filtering the InChI Key main block using references from the MS DIAL Lipidome Atlas, LIPID MAPS and Swiss Lipids.
Dataset Description
| Column | Column Name | Description |
|---|---|---|
| 1 | index | A unique index for each spectrum. |
| 2 | name | Full lipid name including class and detailed acyl-chain notation (e.g. “PC 18:1/16:0”). |
| 3 | simple_name | Simplified lipid name summarizing total carbons and double bonds (e.g. “PC 34:1”). |
| 4 | class | Lipid class abbreviation (e.g. PC, PE, TAG). |
| 5 | chain | Acyl-chain composition string (e.g. “18:1/16:0”). |
| 6 | num_chain | The total number of acyl chains attached to the lipid backbone. |
| 7 | num_c | The total number of carbon atoms in all acyl chains combined. |
| 8 | num_db | The total number of carbon-carbon double bonds (C=C) in all acyl chains combined. |
| 9 | num_c_1 | Number of carbons in chain 1. Note: num_c_1 can be 0, but the num_c values for all four chains cannot all be 0 simultaneously. |
| 10 | num_db_1 | Number of C=C double bonds in chain 1. |
| 11 | num_c_2 | Number of carbons in chain 2. |
| 12 | num_db_2 | Number of C=C double bonds in chain 2. |
| 13 | num_c_3 | Number of carbons in chain 3. |
| 14 | num_db_3 | Number of C=C double bonds in chain 3. |
| 15 | num_c_4 | Number of carbons in chain 4. |
| 16 | num_db_4 | Number of C=C double bonds in chain 4. |
| 17 | precursor_mz | Mass-to-charge ratio (m/z) of the precursor ion. |
| 18 | adduct | Adduct ion type detected (e.g. [M+H]+, [M+Na]+). |
| 19 | ion_mode | Ionization mode (Positive or Negative). |
| 20 | charge | Observed charge state of the ion. |
| 21 | smiles | SMILES string representation of the molecule. |
| 22 | inchi | Full IUPAC InChI identifier. |
| 23 | inchikey | InChIKey. |
| 24 | inchikey_main | Main layer (first 14 characters) of the InChIKey. |
| 25 | exact_mass | Theoretical monoisotopic neutral mass. |
| 26 | formula | Chemical formula (e.g. C₃₆H₇₀O₈P). |
| 27 | synonyms | Alternative names. |
| 28 | retention_time | Liquid chromatographic retention time. |
| 29 | lib_quality | Library match quality score or confidence (1 is best). |
| 30 | source | Origin of the entry (database name). |
| 31 | spectrum_id | Unique identifier for the MS/MS spectrum in the source database. |
| 32 | ms_level | MS level of the spectrum. |
| 33 | instrument | Mass spectrometer used. |
| 34 | energy | Collision/fragmentation energy applied (e.g. 40 eV). |
| 35 | num_peaks | Number of peaks recorded in the MS2 spectrum. |
| 36 | MS2 | Raw MS2 spectrum in the format: [[mz1, int1], [mz2, int2]...]. "Raw" refers to data from the source, which may have already been normalized. |
| 37 | MS2_norm | Normalized MS2 intensities, scaled from 0–100. If more than 100 peaks, only the 100 highest-intensity peaks are retained. |
| 38 | MS2_frag_formula | The chemical formula for each fragment in the MS2 spectrum, corresponding to the peaks in MS2_norm. |
| 39 | ref | Chain information ignoring Sn position. Format: [total_carbons, total_double_bonds, c_chain1, db_chain1, c_chain2, db_chain2, ...]. Example: [38, 1, 18, 1, 20, 0] |
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