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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], [2... | [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... | [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
Check out the documentation for more information.
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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