Datasets:

k050506koch
/

SPECTR

License:

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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 2 new columns ({'accession', 'instrument'})

This happened while the json dataset builder was generating data using

hf://datasets/k050506koch/SPECTR/mona_massbank_dataset.jsonl (at revision 26a08f9bf068591a63b1f57f078fc0611191c21d)

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
              source: string
              name: string
              formula: string
              precursor_mz: double
              adduct: string
              ion_mode: null
              collision_energy: null
              peaks: list<item: struct<m/z: double, intensity: double>>
                child 0, item: struct<m/z: double, intensity: double>
                    child 0, m/z: double
                    child 1, intensity: double
              accession: string
              instrument: null
              to
              {'source': Value('string'), 'name': Value('string'), 'formula': Value('string'), 'precursor_mz': Value('null'), 'adduct': Value('null'), 'ion_mode': Value('null'), 'collision_energy': Value('null'), 'peaks': List({'m/z': Value('float64'), 'intensity': Value('float64')})}
              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 1455, 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 1054, 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 2 new columns ({'accession', 'instrument'})
              
              This happened while the json dataset builder was generating data using
              
              hf://datasets/k050506koch/SPECTR/mona_massbank_dataset.jsonl (at revision 26a08f9bf068591a63b1f57f078fc0611191c21d)
              
              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.

source string	name string	formula string	precursor_mz null	adduct null	ion_mode null	collision_energy null	peaks list
MassBank	N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]acetamide	C16H17NO4	null	null	null	null	[ { "m/z": 91.0542, "intensity": 2280306 }, { "m/z": 125.0233, "intensity": 9241725 }, { "m/z": 154.0499, "intensity": 755515.1875 }, { "m/z": 155.0577, "intensity": 3291112 }, { "m/z": 185.0961, "intensity": 3239590.5 }, { "m/z": 200.107, "intensity...
MassBank	(2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione	C18H22O5	null	null	null	null	[ { "m/z": 55.0185, "intensity": 271807.28125 }, { "m/z": 67.0542, "intensity": 182020.6875 }, { "m/z": 68.9971, "intensity": 98984.078125 }, { "m/z": 69.0699, "intensity": 1981164.375 }, { "m/z": 71.0491, "intensity": 78678.328125 }, { "m/z": 79.0542, ...
MassBank	Isomarticin	C18H16O9	null	null	null	null	[ { "m/z": 245.0444, "intensity": 399611.59375 }, { "m/z": 253.0495, "intensity": 46770.91796875 }, { "m/z": 271.0601, "intensity": 263749.625 }, { "m/z": 285.0757, "intensity": 433434.21875 }, { "m/z": 287.055, "intensity": 536339.3125 }, { "m/z": 289.0...
MassBank	[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate	C18H22N2O2	null	null	null	null	[ { "m/z": 144.0808, "intensity": 2060678.5 }, { "m/z": 168.0808, "intensity": 1790017.75 }, { "m/z": 196.1121, "intensity": 4471582.5 }, { "m/z": 208.1121, "intensity": 2985086.5 }, { "m/z": 239.1543, "intensity": 47253632 }, { "m/z": 299.1754, "int...
MassBank	(3alpha,7beta,12epsilon)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside	C21H30O11	null	null	null	null	[ { "m/z": 69.0342, "intensity": 22262.87890625 }, { "m/z": 79.0542, "intensity": 5866.05322265625 }, { "m/z": 81.0707, "intensity": 5323.5078125 }, { "m/z": 85.0294, "intensity": 43660.90625 }, { "m/z": 93.0699, "intensity": 4805.11474609375 }, { "m/z":...
MassBank	Enniatin B1	C34H59N3O9	null	null	null	null	[ { "m/z": 218.1135, "intensity": 19242446 }, { "m/z": 336.1765, "intensity": 94577008 }, { "m/z": 350.1922, "intensity": 45196060 }, { "m/z": 463.2752, "intensity": 17280250 }, { "m/z": 549.3146, "intensity": 33358476 }, { "m/z": 563.3303, "intensit...
MassBank	(3beta,4alpha,7alpha)-3,7,15-Trihydroxy-8-oxo-12,13-epoxytrichothec-9-en-4-yl acetate	C17H22O8	null	null	null	null	[ { "m/z": 69.0335, "intensity": 5734857.5 }, { "m/z": 71.0491, "intensity": 7495691 }, { "m/z": 79.0542, "intensity": 3030623.75 }, { "m/z": 83.0491, "intensity": 2873324.75 }, { "m/z": 85.0284, "intensity": 4747456.5 }, { "m/z": 95.0491, "intensity...
MassBank	(7aR,10aS)-5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione	C17H14O7	null	null	null	null	[ { "m/z": 187.0754, "intensity": 42895.4765625 }, { "m/z": 189.0546, "intensity": 146540.84375 }, { "m/z": 199.0754, "intensity": 40835.0078125 }, { "m/z": 201.0546, "intensity": 78536.6328125 }, { "m/z": 201.091, "intensity": 177850.53125 }, { "m/z": 2...
MassBank	12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione	C32H41N5O5	null	null	null	null	[ { "m/z": 208.0757, "intensity": 1372741.5 }, { "m/z": 223.123, "intensity": 1832980.375 }, { "m/z": 225.1022, "intensity": 1950044.25 }, { "m/z": 268.1444, "intensity": 14943789 }, { "m/z": 291.1703, "intensity": 1218645.5 }, { "m/z": 305.1285, "in...
MassBank	(3E,5aS,10bR,11aS)-5a-Methyl-10b-(2-methyl-3-buten-2-yl)-3-{[1-(2-methyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-di one	C28H33N5O3	null	null	null	null	[ { "m/z": 173.022, "intensity": 168092.171875 }, { "m/z": 174.0244, "intensity": 83374.2421875 }, { "m/z": 185.1073, "intensity": 16104.7666015625 }, { "m/z": 205.0482, "intensity": 20637.943359375 }, { "m/z": 206.0513, "intensity": 12909.4541015625 }, { ...
MassBank	(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	C45H57N3O9	null	null	null	null	[ { "m/z": 83.0491, "intensity": 66209.4296875 }, { "m/z": 123.0417, "intensity": 19384.15234375 }, { "m/z": 134.0964, "intensity": 403805.03125 }, { "m/z": 141.0509, "intensity": 17834.279296875 }, { "m/z": 156.0781, "intensity": 82653.46875 }, { "m/z":...
MassBank	3-monoacetyldeoxynivalenol	C17H22O7	null	null	null	null	[ { "m/z": 109.0648, "intensity": 63280.45703125 }, { "m/z": 125.0597, "intensity": 83270.1484375 }, { "m/z": 137.0597, "intensity": 129615.2578125 }, { "m/z": 153.0546, "intensity": 43353.17578125 }, { "m/z": 163.0754, "intensity": 32760.791015625 }, { ...
MassBank	Fumonisin B3	C34H59NO14	null	null	null	null	[ { "m/z": 57.0705, "intensity": 3560190 }, { "m/z": 67.0542, "intensity": 2998775.75 }, { "m/z": 69.0699, "intensity": 6813497.5 }, { "m/z": 70.0651, "intensity": 3000081.5 }, { "m/z": 81.0699, "intensity": 14743021 }, { "m/z": 83.0855, "intensity":...
MassBank	(7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one	C18H26O5	null	null	null	null	[ { "m/z": 123.0441, "intensity": 313197 }, { "m/z": 167.0339, "intensity": 514156.84375 }, { "m/z": 277.1798, "intensity": 304908.625 }, { "m/z": 287.1642, "intensity": 1231784.625 }, { "m/z": 305.1747, "intensity": 8051995.5 } ]
MassBank	Satratoxin F	C29H34O10	null	null	null	null	[ { "m/z": 54.9316, "intensity": 3609.30078125 }, { "m/z": 55.0553, "intensity": 4191.26611328125 }, { "m/z": 55.7132, "intensity": 2944.93603515625 }, { "m/z": 55.949, "intensity": 3087.93359375 }, { "m/z": 62.7537, "intensity": 3846.110595703125 }, { "...
MassBank	(3alpha,7beta,12epsilon)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside	C21H30O11	null	null	null	null	[ { "m/z": 219.1016, "intensity": 27141.521484375 }, { "m/z": 231.1016, "intensity": 86343.8203125 }, { "m/z": 249.1121, "intensity": 203269.28125 }, { "m/z": 261.1121, "intensity": 29675.111328125 }, { "m/z": 267.1227, "intensity": 32563.38671875 }, { "...
MassBank	Koninginin A	C16H28O4	null	null	null	null	[ { "m/z": 57.0706, "intensity": 2487.4833984375 }, { "m/z": 81.0699, "intensity": 4636.537109375 }, { "m/z": 85.1012, "intensity": 3387.28662109375 }, { "m/z": 95.0855, "intensity": 3128.94677734375 }, { "m/z": 107.0491, "intensity": 17940.244140625 }, { ...
MassBank	(3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate	C19H26O7	null	null	null	null	[ { "m/z": 67.0542, "intensity": 71311.546875 }, { "m/z": 69.0335, "intensity": 107260.9921875 }, { "m/z": 79.0542, "intensity": 195484.015625 }, { "m/z": 81.0699, "intensity": 467309.4375 }, { "m/z": 83.0491, "intensity": 58340.0078125 }, { "m/z": 85.02...
MassBank	(3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone	C48H84N4O12	null	null	null	null	[ { "m/z": 100.1121, "intensity": 973813.8125 }, { "m/z": 182.154, "intensity": 548352.4375 }, { "m/z": 210.1489, "intensity": 896744.75 }, { "m/z": 232.1319, "intensity": 2416934.25 }, { "m/z": 250.1424, "intensity": 1348078.375 }, { "m/z": 350.1949, ...
MassBank	3-hydroxy-4-phenyl-1H-quinolin-2-one	C15H11NO2	null	null	null	null	[ { "m/z": 105.0335, "intensity": 34453796 }, { "m/z": 132.0444, "intensity": 124516120 }, { "m/z": 165.0699, "intensity": 82192128 }, { "m/z": 182.0964, "intensity": 19146848 }, { "m/z": 192.0808, "intensity": 291952480 }, { "m/z": 220.0757, "intens...
MassBank	Neosolaniol	C19H26O8	null	null	null	null	[ { "m/z": 66.1815, "intensity": 2192.399658203125 }, { "m/z": 69.0335, "intensity": 2683.863037109375 }, { "m/z": 70.2179, "intensity": 2404.917236328125 }, { "m/z": 84.0733, "intensity": 2230.25390625 }, { "m/z": 93.0699, "intensity": 11708.9658203125 }, {...
MassBank	(1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol	C15H26O3	null	null	null	null	[ { "m/z": 95.0855, "intensity": 81537.875 }, { "m/z": 107.0855, "intensity": 47283.375 }, { "m/z": 109.1012, "intensity": 60261.4140625 }, { "m/z": 119.0855, "intensity": 46158.79296875 }, { "m/z": 121.1012, "intensity": 52793.171875 }, { "m/z": 133.101...
MassBank	Enniatin B1	C34H59N3O9	null	null	null	null	[ { "m/z": 86.0964, "intensity": 425943040 }, { "m/z": 100.1121, "intensity": 212573968 }, { "m/z": 166.0863, "intensity": 15496116 }, { "m/z": 186.1489, "intensity": 52834592 }, { "m/z": 196.1332, "intensity": 47307272 }, { "m/z": 200.1645, "intensi...
MassBank	Fumonisin B2	C34H59NO14	null	null	null	null	[ { "m/z": 57.0705, "intensity": 1961507.375 }, { "m/z": 67.0542, "intensity": 2267654.25 }, { "m/z": 69.0699, "intensity": 9838610 }, { "m/z": 70.0651, "intensity": 5080490 }, { "m/z": 74.06, "intensity": 13388219 }, { "m/z": 81.0699, "intensity": 7...
MassBank	(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one	C15H24O3	null	null	null	null	[ { "m/z": 95.0855, "intensity": 3134582.5 }, { "m/z": 109.0648, "intensity": 2909063 }, { "m/z": 109.1012, "intensity": 2670094 }, { "m/z": 119.0855, "intensity": 2488150.75 }, { "m/z": 121.1012, "intensity": 5049810 }, { "m/z": 123.1168, "intensity...
MassBank	Chaetoglobosin A	C32H36N2O5	null	null	null	null	[ { "m/z": 160.0366, "intensity": 61574.2109375 }, { "m/z": 240.0992, "intensity": 60572.3046875 }, { "m/z": 287.1152, "intensity": 75768.2421875 }, { "m/z": 289.0945, "intensity": 67213.4140625 }, { "m/z": 317.0897, "intensity": 54137.765625 }, { "m/z":...
MassBank	4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione	C17H14N2O3	null	null	null	null	[ { "m/z": 120.0444, "intensity": 711288.375 }, { "m/z": 146.0236, "intensity": 1647578.875 }, { "m/z": 177.0658, "intensity": 3212849 }, { "m/z": 208.0757, "intensity": 135516.78125 }, { "m/z": 210.0913, "intensity": 108274.0078125 }, { "m/z": 236.0706,...
MassBank	Enniatin A	C36H63N3O9	null	null	null	null	[ { "m/z": 100.1121, "intensity": 384981472 }, { "m/z": 200.1645, "intensity": 151052560 }, { "m/z": 210.1489, "intensity": 332147936 }, { "m/z": 228.1594, "intensity": 170373376 }, { "m/z": 328.2119, "intensity": 72911216 } ]
MassBank	(2S)-6-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid	C52H70N2O11	null	null	null	null	[ { "m/z": 67.0542, "intensity": 3768648 }, { "m/z": 81.0699, "intensity": 5941154 }, { "m/z": 82.0651, "intensity": 5380232.5 }, { "m/z": 84.0808, "intensity": 6080476 }, { "m/z": 93.0699, "intensity": 5135854 }, { "m/z": 95.0855, "intensity": 12044...
MassBank	Ethyl 2-[(8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl)amino]-3-phenyl-propanoate	C22H23NO6	null	null	null	null	[ { "m/z": 120.0808, "intensity": 15713.01953125 }, { "m/z": 217.0859, "intensity": 3222.565673828125 }, { "m/z": 324.1594, "intensity": 12932.0205078125 }, { "m/z": 327.1465, "intensity": 4720.04052734375 }, { "m/z": 328.1543, "intensity": 12977.4130859375 },...
MassBank	Satratoxin G	C29H36O10	null	null	null	null	[ { "m/z": 67.0551, "intensity": 11914.75 }, { "m/z": 69.0345, "intensity": 10664.296875 }, { "m/z": 79.0553, "intensity": 28531.490234375 }, { "m/z": 81.0708, "intensity": 58553.1796875 }, { "m/z": 91.0552, "intensity": 13053.8251953125 }, { "m/z": 93.0...
MassBank	(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one	C15H24O3	null	null	null	null	[ { "m/z": 67.0542, "intensity": 4502186.5 }, { "m/z": 69.0706, "intensity": 9962733 }, { "m/z": 81.0699, "intensity": 11990190 }, { "m/z": 83.0491, "intensity": 4466686 }, { "m/z": 83.0855, "intensity": 4856932 }, { "m/z": 91.0542, "intensity": 7158...
MassBank	(5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione	C27H33N3O7	null	null	null	null	[ { "m/z": 70.0651, "intensity": 250378.75 }, { "m/z": 153.0658, "intensity": 38257.8828125 }, { "m/z": 169.0608, "intensity": 47307.19921875 }, { "m/z": 172.0757, "intensity": 38312.15625 }, { "m/z": 181.0608, "intensity": 41622.0859375 }, { "m/z": 188....
MassBank	(3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate	C19H26O7	null	null	null	null	[ { "m/z": 67.0542, "intensity": 199765.765625 }, { "m/z": 69.0335, "intensity": 146735 }, { "m/z": 69.0699, "intensity": 64481.6640625 }, { "m/z": 79.0542, "intensity": 481944.1875 }, { "m/z": 81.0699, "intensity": 648132.9375 }, { "m/z": 83.0491, "...
MassBank	(1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone	C22H37N5O5S2	null	null	null	null	[ { "m/z": 91.0542, "intensity": 12904.3798828125 }, { "m/z": 417.1604, "intensity": 28504.966796875 }, { "m/z": 471.2094, "intensity": 19560.416015625 }, { "m/z": 474.8356, "intensity": 13400.599609375 }, { "m/z": 488.236, "intensity": 7047.580078125 }, { ...
MassBank	12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione	C29H35N5O5	null	null	null	null	[ { "m/z": 70.0659, "intensity": 17861.673828125 }, { "m/z": 180.0808, "intensity": 50645.76953125 }, { "m/z": 192.0808, "intensity": 19587.724609375 }, { "m/z": 197.1073, "intensity": 27056.21484375 }, { "m/z": 197.1285, "intensity": 16354.353515625 }, { ...
MassBank	(2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one	C10H15NO3	null	null	null	null	[ { "m/z": 55.019, "intensity": 17700.921875 }, { "m/z": 55.0552, "intensity": 12594.8525390625 }, { "m/z": 57.0345, "intensity": 2926.574462890625 }, { "m/z": 57.0709, "intensity": 29087.62890625 }, { "m/z": 67.0188, "intensity": 3100.169921875 }, { "m/...
MassBank	Isomarticin	C18H16O9	null	null	null	null	[ { "m/z": 167.0339, "intensity": 63384.54296875 }, { "m/z": 169.0648, "intensity": 49825.88671875 }, { "m/z": 183.0441, "intensity": 59097.80078125 }, { "m/z": 185.0597, "intensity": 46023.01171875 }, { "m/z": 189.0546, "intensity": 63624.515625 }, { "m...
MassBank	N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]acetamide	C16H17NO4	null	null	null	null	[ { "m/z": 91.0542, "intensity": 1512596 }, { "m/z": 125.0233, "intensity": 4255122 }, { "m/z": 155.0577, "intensity": 622727.375 }, { "m/z": 185.0961, "intensity": 1005102.1875 }, { "m/z": 229.0859, "intensity": 1137249.875 }, { "m/z": 246.1125, "in...
MassBank	2,4-Dihydroxy-3,5-dimethyl-6-[(2S)-3-oxo-2-butanyl]benzaldehyde	C13H16O4	null	null	null	null	[ { "m/z": 109.0642, "intensity": 1213197.375 }, { "m/z": 149.0957, "intensity": 950854.375 }, { "m/z": 151.0749, "intensity": 2853156.75 }, { "m/z": 165.0921, "intensity": 21268206 }, { "m/z": 191.0714, "intensity": 1694413.625 }, { "m/z": 191.1065, ...
MassBank	(8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione	C35H39N5O5	null	null	null	null	[ { "m/z": 70.0659, "intensity": 534073.25 }, { "m/z": 91.0542, "intensity": 427258.1875 }, { "m/z": 98.06, "intensity": 126502.1328125 }, { "m/z": 120.0808, "intensity": 589675.625 }, { "m/z": 167.073, "intensity": 289735.03125 }, { "m/z": 180.0808, ...
MassBank	(1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide	C30H31NO10	null	null	null	null	[ { "m/z": 68.9965, "intensity": 57920.42578125 }, { "m/z": 95.0123, "intensity": 28437.291015625 }, { "m/z": 99.0069, "intensity": 31699.9140625 }, { "m/z": 111.0071, "intensity": 102283.6796875 }, { "m/z": 123.0069, "intensity": 133944.125 }, { "m/z": ...
MassBank	3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one	C15H12O5	null	null	null	null	[ { "m/z": 175.0754, "intensity": 149768.46875 }, { "m/z": 185.0597, "intensity": 133451.109375 }, { "m/z": 197.0597, "intensity": 135582.1875 }, { "m/z": 199.0754, "intensity": 380598.1875 }, { "m/z": 203.0703, "intensity": 100844.171875 }, { "m/z": 212...
MassBank	(3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone	C48H84N4O12	null	null	null	null	[ { "m/z": 200.1645, "intensity": 2285207 }, { "m/z": 210.1489, "intensity": 66232988 }, { "m/z": 228.1594, "intensity": 29894748 }, { "m/z": 455.3129, "intensity": 9254641 }, { "m/z": 473.3235, "intensity": 2595219.25 }, { "m/z": 682.4664, "intensit...
MassBank	(1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol	C15H26O3	null	null	null	null	[ { "m/z": 59.0498, "intensity": 64254.6640625 }, { "m/z": 67.0542, "intensity": 115816.6015625 }, { "m/z": 69.0699, "intensity": 320921.59375 }, { "m/z": 79.0542, "intensity": 59640.26171875 }, { "m/z": 81.0699, "intensity": 311358.03125 }, { "m/z": 83....
MassBank	7,8-Dihydroxy calonectrin	C19H26O8	null	null	null	null	[ { "m/z": 109.0648, "intensity": 428840.28125 }, { "m/z": 127.0754, "intensity": 207256.171875 }, { "m/z": 137.0597, "intensity": 259294.265625 }, { "m/z": 171.1168, "intensity": 182990.953125 }, { "m/z": 187.1118, "intensity": 681922 }, { "m/z": 199.11...
MassBank	2,6-Epoxy-2H-naphth(2,3-d)oxocin-4-carboxylic acid, 1,4,5,6,7,12-hexahydro-8,11-dihydroxy-10-methoxy-2-methyl-7,12-dioxo-, (2alpha,4alpha,6alpha)-(+)-	C18H16O9	null	null	null	null	[ { "m/z": 227.035, "intensity": 319571.75 }, { "m/z": 231.0299, "intensity": 328495.125 }, { "m/z": 240.0428, "intensity": 406296.28125 }, { "m/z": 241.0506, "intensity": 361118.90625 }, { "m/z": 242.0221, "intensity": 380892.78125 }, { "m/z": 243.0299,...
MassBank	(2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione	C18H22O5	null	null	null	null	[ { "m/z": 85.0648, "intensity": 1395813.75 }, { "m/z": 97.0648, "intensity": 1541570.875 }, { "m/z": 165.0182, "intensity": 399550.3125 }, { "m/z": 187.0754, "intensity": 1098126.375 }, { "m/z": 217.0859, "intensity": 706216.25 }, { "m/z": 231.0652, ...
MassBank	(3beta,4alpha,7alpha)-3,7,15-Trihydroxy-8-oxo-12,13-epoxytrichothec-9-en-4-yl acetate	C17H22O8	null	null	null	null	[ { "m/z": 67.0542, "intensity": 4079012.75 }, { "m/z": 69.0335, "intensity": 9046030 }, { "m/z": 71.0491, "intensity": 7600936.5 }, { "m/z": 79.0542, "intensity": 7969125.5 }, { "m/z": 81.0699, "intensity": 6553515 }, { "m/z": 83.0491, "intensity": ...
MassBank	Chaetoglobosin A	C32H36N2O5	null	null	null	null	[ { "m/z": 130.0651, "intensity": 4122608.25 }, { "m/z": 185.0709, "intensity": 1037483.5625 }, { "m/z": 493.2486, "intensity": 2533625.5 }, { "m/z": 511.2591, "intensity": 13064719 }, { "m/z": 529.2697, "intensity": 26226698 } ]
MassBank	2H-Pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propenyl)-6,10b,11,11a-tetrahydro-3-(1H-imidazol-4-ylmethylene)-	C22H23N5O2	null	null	null	null	[ { "m/z": 191.0563, "intensity": 5825746 }, { "m/z": 192.0642, "intensity": 5220839.5 }, { "m/z": 193.072, "intensity": 115344848 }, { "m/z": 198.1277, "intensity": 15754137 }, { "m/z": 322.1298, "intensity": 98667560 }, { "m/z": 334.1298, "intensit...
MassBank	Satratoxin G	C29H36O10	null	null	null	null	[ { "m/z": 81.0711, "intensity": 28559.89453125 }, { "m/z": 93.0699, "intensity": 33262.99609375 }, { "m/z": 105.0699, "intensity": 129409.1328125 }, { "m/z": 109.0648, "intensity": 40414.40625 }, { "m/z": 121.0648, "intensity": 42966.35546875 }, { "m/z"...
MassBank	(1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone	C22H37N5O5S2	null	null	null	null	[ { "m/z": 51.4932, "intensity": 2779.42431640625 }, { "m/z": 55.055, "intensity": 2786.593017578125 }, { "m/z": 59.05, "intensity": 3317.173095703125 }, { "m/z": 72.0808, "intensity": 77206.5078125 }, { "m/z": 86.0964, "intensity": 74147.375 }, { "m/z":...
MassBank	Fumonisin B2	C34H59NO14	null	null	null	null	[ { "m/z": 56.0502, "intensity": 1126185.125 }, { "m/z": 57.0341, "intensity": 939892.1875 }, { "m/z": 57.0705, "intensity": 2484978.25 }, { "m/z": 58.0658, "intensity": 1473915.25 }, { "m/z": 67.0542, "intensity": 7384312.5 }, { "m/z": 69.0699, "int...
MassBank	Enniatin A1	C35H61N3O9	null	null	null	null	[ { "m/z": 86.0964, "intensity": 34805512 }, { "m/z": 100.1121, "intensity": 82020032 }, { "m/z": 186.1489, "intensity": 16446728 }, { "m/z": 196.1332, "intensity": 32087626 }, { "m/z": 200.1645, "intensity": 33149632 }, { "m/z": 210.1489, "intensity...
MassBank	15-monoacetyldeoxynivalenol	C17H22O7	null	null	null	null	[ { "m/z": 69.0343, "intensity": 2702.698974609375 }, { "m/z": 79.0542, "intensity": 14172.6240234375 }, { "m/z": 81.0707, "intensity": 4804.28173828125 }, { "m/z": 91.0542, "intensity": 8734.6513671875 }, { "m/z": 93.0699, "intensity": 55947.4765625 }, { ...
MassBank	(3S,6S)-3-[(4-hydroxyphenyl)methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione	C13H16N2O3S2	null	null	null	null	[ { "m/z": 59.05, "intensity": 33522.65625 }, { "m/z": 156.0682, "intensity": 38044.96875 }, { "m/z": 172.0757, "intensity": 143491.765625 }, { "m/z": 173.0835, "intensity": 14448.1748046875 }, { "m/z": 184.0631, "intensity": 182502.15625 }, { "m/z": 198...
MassBank	[4b(2Z,4E,6S,7S)]-4-(6,7-dihydroxy-2,4-octadienoate) 12,13-Epoxy-trichothec-9-ene-4,15-diol	C23H32O7	null	null	null	null	[ { "m/z": 81.0699, "intensity": 190419.828125 }, { "m/z": 91.0542, "intensity": 153807.859375 }, { "m/z": 93.0699, "intensity": 220497.625 }, { "m/z": 95.0491, "intensity": 325056.71875 }, { "m/z": 105.0699, "intensity": 370964.25 }, { "m/z": 107.0855, ...
MassBank	Oxaline	C24H25N5O4	null	null	null	null	[ { "m/z": 204.0516, "intensity": 374554.03125 }, { "m/z": 256.1319, "intensity": 752186.5625 }, { "m/z": 277.1084, "intensity": 389761.34375 }, { "m/z": 289.072, "intensity": 592843.3125 }, { "m/z": 305.1033, "intensity": 892822.6875 }, { "m/z": 316.082...
MassBank	12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione	C35H39N5O5	null	null	null	null	[ { "m/z": 70.0659, "intensity": 2413148.5 }, { "m/z": 180.0808, "intensity": 5723359 }, { "m/z": 192.0808, "intensity": 2348566 }, { "m/z": 197.1073, "intensity": 4861336.5 }, { "m/z": 208.0757, "intensity": 35931856 }, { "m/z": 208.0968, "intensity...
MassBank	Fumonisin B3	C34H59NO14	null	null	null	null	[ { "m/z": 57.0705, "intensity": 5936309 }, { "m/z": 67.0542, "intensity": 6511217 }, { "m/z": 69.0699, "intensity": 12621726 }, { "m/z": 70.0651, "intensity": 6573385 }, { "m/z": 79.0542, "intensity": 2934419 }, { "m/z": 81.0699, "intensity": 264464...
MassBank	NX2 toxin	C17H24O6	null	null	null	null	[ { "m/z": 69.0345, "intensity": 2215521.5 }, { "m/z": 71.05, "intensity": 1435640.5 }, { "m/z": 79.0542, "intensity": 4250066.5 }, { "m/z": 81.0707, "intensity": 10412218 }, { "m/z": 83.0491, "intensity": 2705280.5 }, { "m/z": 85.0648, "intensity": ...
MassBank	[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate	C23H34O5	null	null	null	null	[ { "m/z": 79.0542, "intensity": 495994.34375 }, { "m/z": 83.0491, "intensity": 311125.8125 }, { "m/z": 97.0648, "intensity": 520078.84375 }, { "m/z": 107.0491, "intensity": 411175.90625 }, { "m/z": 125.0597, "intensity": 596187.8125 }, { "m/z": 143.0703...
MassBank	3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid	C53H93N7O13	null	null	null	null	[ { "m/z": 72.0817, "intensity": 1780770.875 }, { "m/z": 84.0453, "intensity": 3937964.75 }, { "m/z": 86.0973, "intensity": 13576374 }, { "m/z": 102.055, "intensity": 2750924.25 }, { "m/z": 130.0499, "intensity": 450602.15625 }, { "m/z": 154.159, "in...
MassBank	12,13-Epoxy-3-alpha,7-alpha,15-trihydroxy-9-trichothecen-8-one	C15H20O6	null	null	null	null	[ { "m/z": 55.0185, "intensity": 9714.3984375 }, { "m/z": 55.0549, "intensity": 5738.68212890625 }, { "m/z": 57.0341, "intensity": 3093.0380859375 }, { "m/z": 67.0542, "intensity": 10252.8017578125 }, { "m/z": 69.0335, "intensity": 37330.4609375 }, { "m/...
MassBank	(3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-6,7,7a,12-tetrahydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione	C23H25N5O4	null	null	null	null	[ { "m/z": 166.0975, "intensity": 34367.1171875 }, { "m/z": 203.0801, "intensity": 29102.341796875 }, { "m/z": 204.0853, "intensity": 32200.166015625 }, { "m/z": 214.1226, "intensity": 38740 }, { "m/z": 215.1264, "intensity": 50978.00390625 }, { "m/z": 2...
MassBank	(3S,8aS)-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	C21H25N3O2	null	null	null	null	[ { "m/z": 69.0707, "intensity": 38594.01953125 }, { "m/z": 107.0491, "intensity": 13411.5537109375 }, { "m/z": 130.0651, "intensity": 164440.359375 }, { "m/z": 132.0808, "intensity": 13389.8798828125 }, { "m/z": 144.0808, "intensity": 9157.9951171875 }, { ...
MassBank	3,15-Bis(acetyloxy)-12,13-epoxy-7-hydroxytrichothec-9-en-8-one (3alpha)-	C19H24O8	null	null	null	null	[ { "m/z": 79.0542, "intensity": 194028.078125 }, { "m/z": 81.0699, "intensity": 291000.5 }, { "m/z": 95.0491, "intensity": 161077.5625 }, { "m/z": 97.0648, "intensity": 208614.875 }, { "m/z": 107.0491, "intensity": 179978.109375 }, { "m/z": 109.0648, ...
MassBank	Neosolaniol	C19H26O8	null	null	null	null	[ { "m/z": 60.8855, "intensity": 2110.836669921875 }, { "m/z": 66.3954, "intensity": 2263.5400390625 }, { "m/z": 67.0542, "intensity": 3974.595703125 }, { "m/z": 79.0542, "intensity": 5367.31005859375 }, { "m/z": 81.0699, "intensity": 3368.890869140625 }, { ...
MassBank	Fumiquinazoline F	C21H18N4O2	null	null	null	null	[ { "m/z": 130.0651, "intensity": 339557.46875 }, { "m/z": 170.06, "intensity": 51110.296875 }, { "m/z": 228.0767, "intensity": 770214.6875 }, { "m/z": 230.0924, "intensity": 503853.03125 }, { "m/z": 359.1502, "intensity": 1096672.5 } ]
MassBank	(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one	C15H24O3	null	null	null	null	[ { "m/z": 95.0855, "intensity": 5149427 }, { "m/z": 109.0648, "intensity": 4287949 }, { "m/z": 109.1012, "intensity": 4421760.5 }, { "m/z": 119.0855, "intensity": 3943990.75 }, { "m/z": 121.1012, "intensity": 7512217 }, { "m/z": 123.1168, "intensity...
MassBank	(3beta,4alpha,7alpha)-3,7,15-Trihydroxy-8-oxo-12,13-epoxytrichothec-9-en-4-yl acetate	C17H22O8	null	null	null	null	[ { "m/z": 69.0335, "intensity": 3887456.25 }, { "m/z": 71.0491, "intensity": 5823527 }, { "m/z": 85.0284, "intensity": 4895429 }, { "m/z": 95.0491, "intensity": 3893557.75 }, { "m/z": 97.0648, "intensity": 2955467.25 }, { "m/z": 99.0441, "intensity"...
MassBank	Isomarticin	C18H16O9	null	null	null	null	[ { "m/z": 225.0546, "intensity": 66777.6328125 }, { "m/z": 239.0339, "intensity": 60984.21875 }, { "m/z": 243.0652, "intensity": 170557.265625 }, { "m/z": 245.0444, "intensity": 580300.8125 }, { "m/z": 253.0495, "intensity": 345008.28125 }, { "m/z": 255...
MassBank	(1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone	C22H37N5O5S2	null	null	null	null	[ { "m/z": 64.9507, "intensity": 18623.388671875 }, { "m/z": 71.9896, "intensity": 15298.7763671875 }, { "m/z": 73.9689, "intensity": 5010.85009765625 }, { "m/z": 74.0054, "intensity": 36717.453125 }, { "m/z": 97.0022, "intensity": 4411.18896484375 }, { ...
MassBank	Averufine	C20H16O7	null	null	null	null	[ { "m/z": 71.0491, "intensity": 459715.5 }, { "m/z": 95.0128, "intensity": 459884.21875 }, { "m/z": 213.0546, "intensity": 1552374.25 }, { "m/z": 229.0495, "intensity": 419097.71875 }, { "m/z": 231.0288, "intensity": 658323.75 }, { "m/z": 237.0546, ...
MassBank	N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide	C25H26N2O3	null	null	null	null	[ { "m/z": 91.0542, "intensity": 11010211 }, { "m/z": 95.0491, "intensity": 501660.6875 }, { "m/z": 105.0335, "intensity": 11810812 }, { "m/z": 117.0699, "intensity": 4142188.5 }, { "m/z": 134.0964, "intensity": 531912.3125 } ]
MassBank	(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide	C20H20N2O9	null	null	null	null	[ { "m/z": 67.6066, "intensity": 2597.7451171875 }, { "m/z": 74.3219, "intensity": 1939.51708984375 }, { "m/z": 76.4294, "intensity": 2101.3369140625 }, { "m/z": 80.8557, "intensity": 2187.20068359375 }, { "m/z": 81.633, "intensity": 2235.511474609375 }, { ...
MassBank	Oxaline	C24H25N5O4	null	null	null	null	[ { "m/z": 108.0556, "intensity": 141920.828125 }, { "m/z": 111.0553, "intensity": 113649 }, { "m/z": 119.024, "intensity": 147684.703125 }, { "m/z": 161.0458, "intensity": 162029.921875 }, { "m/z": 162.0298, "intensity": 106258.171875 }, { "m/z": 197.07...
MassBank	Roridin A	C29H40O9	null	null	null	null	[ { "m/z": 67.0542, "intensity": 264124.65625 }, { "m/z": 79.0542, "intensity": 544793.5 }, { "m/z": 81.0699, "intensity": 5709634 }, { "m/z": 85.0648, "intensity": 6062222.5 }, { "m/z": 91.0542, "intensity": 407824.09375 }, { "m/z": 93.0699, "intens...
MassBank	Macrofusine	C34H59NO15	null	null	null	null	[ { "m/z": 57.0705, "intensity": 367054.5 }, { "m/z": 67.0542, "intensity": 275372.53125 }, { "m/z": 69.0699, "intensity": 548448.875 }, { "m/z": 70.0651, "intensity": 1005854.4375 }, { "m/z": 74.06, "intensity": 2441506.75 }, { "m/z": 81.0699, "inte...
MassBank	(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione	C16H16O8	null	null	null	null	[ { "m/z": 95.0491, "intensity": 14685.9873046875 }, { "m/z": 129.0699, "intensity": 10783.251953125 }, { "m/z": 151.039, "intensity": 116642.484375 }, { "m/z": 157.0648, "intensity": 21228.515625 }, { "m/z": 160.0519, "intensity": 11172.7734375 }, { "m/...
MassBank	Fumonisin B4	C34H59NO13	null	null	null	null	[ { "m/z": 50.7118, "intensity": 2771.509521484375 }, { "m/z": 58.0793, "intensity": 2628.564208984375 }, { "m/z": 69.0709, "intensity": 7017.68310546875 }, { "m/z": 81.0709, "intensity": 6287.974609375 }, { "m/z": 83.0867, "intensity": 3701.912109375 }, { ...
MassBank	Chaetoglobosin A	C32H36N2O5	null	null	null	null	[ { "m/z": 107.0855, "intensity": 710433.375 }, { "m/z": 109.0648, "intensity": 1687748.5 }, { "m/z": 130.0651, "intensity": 12424489 }, { "m/z": 132.0808, "intensity": 1381811.25 }, { "m/z": 135.0804, "intensity": 433389 }, { "m/z": 163.0754, "inten...
MassBank	[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate	C18H22N2O2	null	null	null	null	[ { "m/z": 144.0808, "intensity": 3672534.25 }, { "m/z": 156.1019, "intensity": 1102685 }, { "m/z": 168.0808, "intensity": 4430440 }, { "m/z": 182.0964, "intensity": 1467063.375 }, { "m/z": 183.0917, "intensity": 2425621 }, { "m/z": 196.1121, "intens...
MassBank	15-monoacetyldeoxynivalenol	C17H22O7	null	null	null	null	[ { "m/z": 51.5368, "intensity": 1953.557861328125 }, { "m/z": 54.5266, "intensity": 1630.952392578125 }, { "m/z": 67.055, "intensity": 2684.676513671875 }, { "m/z": 69.0343, "intensity": 11929.8701171875 }, { "m/z": 69.0708, "intensity": 2634.29638671875 }, ...
MassBank	(2alpha,3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate	C24H34O9	null	null	null	null	[ { "m/z": 245.1172, "intensity": 18102922 }, { "m/z": 267.0992, "intensity": 6938599 }, { "m/z": 327.1203, "intensity": 23624850 }, { "m/z": 387.1414, "intensity": 34971516 }, { "m/z": 489.2095, "intensity": 157553872 } ]
MassBank	iso-Roridine E	C29H38O8	null	null	null	null	[ { "m/z": 67.0542, "intensity": 2559797.75 }, { "m/z": 71.0491, "intensity": 1346962.125 }, { "m/z": 83.0491, "intensity": 2896678 }, { "m/z": 85.0648, "intensity": 2147251.5 }, { "m/z": 95.0491, "intensity": 7599628.5 }, { "m/z": 105.0699, "intensi...
MassBank	methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate	C26H36O5	null	null	null	null	[ { "m/z": 181.0506, "intensity": 656934.8125 }, { "m/z": 182.0584, "intensity": 1437788.625 }, { "m/z": 395.2228, "intensity": 579849.4375 }, { "m/z": 412.2255, "intensity": 609548.5 }, { "m/z": 427.2479, "intensity": 17384120 } ]
MassBank	12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione	C33H35N5O5	null	null	null	null	[ { "m/z": 70.0659, "intensity": 483498.3125 }, { "m/z": 180.0808, "intensity": 593574.625 }, { "m/z": 197.1073, "intensity": 378196.90625 }, { "m/z": 208.0757, "intensity": 9869481 }, { "m/z": 221.1073, "intensity": 616899.4375 }, { "m/z": 223.123, ...
MassBank	Sambucinol	C15H22O4	null	null	null	null	[ { "m/z": 67.0554, "intensity": 5867233 }, { "m/z": 69.0709, "intensity": 1866052.75 }, { "m/z": 79.0553, "intensity": 9692994 }, { "m/z": 81.0709, "intensity": 20062506 }, { "m/z": 83.0502, "intensity": 1674491.625 }, { "m/z": 91.0552, "intensity":...
MassBank	(5R,6R,7S)-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione	C16H16O8	null	null	null	null	[ { "m/z": 167.0339, "intensity": 17004.681640625 }, { "m/z": 245.0808, "intensity": 8501.40234375 }, { "m/z": 255.0652, "intensity": 8779.7978515625 }, { "m/z": 259.0601, "intensity": 26483.38671875 }, { "m/z": 273.0757, "intensity": 147021.28125 }, { "...
MassBank	4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione	C17H14N2O3	null	null	null	null	[ { "m/z": 120.0444, "intensity": 586027.5 }, { "m/z": 132.0444, "intensity": 142796.515625 }, { "m/z": 146.0236, "intensity": 3632600 }, { "m/z": 177.0658, "intensity": 1489046.875 }, { "m/z": 208.0757, "intensity": 236514.921875 }, { "m/z": 236.0706, ...
MassBank	2,4-Dihydroxy-3,5-dimethyl-6-[(2S)-3-oxo-2-butanyl]benzaldehyde	C13H16O4	null	null	null	null	[ { "m/z": 151.0749, "intensity": 1559717.875 }, { "m/z": 165.0921, "intensity": 9386438 }, { "m/z": 193.087, "intensity": 4705577.5 }, { "m/z": 207.1016, "intensity": 5366377 }, { "m/z": 235.0966, "intensity": 42974400 } ]
MassBank	(3Z)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione	C19H24N2O3S	null	null	null	null	[ { "m/z": 69.0699, "intensity": 7665223.5 }, { "m/z": 107.0491, "intensity": 3244063.75 }, { "m/z": 141.0658, "intensity": 2604525.25 }, { "m/z": 153.0369, "intensity": 11264118 }, { "m/z": 159.0587, "intensity": 1861917.375 }, { "m/z": 187.0536, "i...
MassBank	(1R,3S,5R,7R)-4,4-Dimethyl-13H-spiro[9,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-5,2'-indole]-3',8,13(1'H)-trione	C21H23N3O3	null	null	null	null	[ { "m/z": 111.0917, "intensity": 3572204.25 }, { "m/z": 114.055, "intensity": 2275127.5 }, { "m/z": 120.0444, "intensity": 5494346.5 }, { "m/z": 132.0444, "intensity": 13346074 }, { "m/z": 134.0964, "intensity": 2897728.5 }, { "m/z": 137.0709, "inte...
MassBank	(3alpha,4beta,7alpha)-3,4,7,15-tetrahydroxy-12,13-epoxytrichothec-9-en-8-one	C15H20O7	null	null	null	null	[ { "m/z": 59.2743, "intensity": 1882.00146484375 }, { "m/z": 69.9229, "intensity": 1955.208740234375 }, { "m/z": 84.96, "intensity": 4364.96875 }, { "m/z": 95.0491, "intensity": 5158.59130859375 }, { "m/z": 109.0648, "intensity": 8756.9609375 }, { "m/z"...
MassBank	Satratoxin F	C29H34O10	null	null	null	null	[ { "m/z": 99.0441, "intensity": 21480.7109375 }, { "m/z": 105.0699, "intensity": 81939.515625 }, { "m/z": 109.0648, "intensity": 42225.765625 }, { "m/z": 121.0648, "intensity": 40868.28515625 }, { "m/z": 123.0804, "intensity": 57282.71875 }, { "m/z": 12...
MassBank	12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione	C29H35N5O5	null	null	null	null	[ { "m/z": 70.0659, "intensity": 19023.630859375 }, { "m/z": 167.073, "intensity": 11998.2626953125 }, { "m/z": 180.0808, "intensity": 121231.3359375 }, { "m/z": 182.0964, "intensity": 17032.60546875 }, { "m/z": 191.073, "intensity": 35141.890625 }, { "m...
MassBank	Satratoxin G	C29H36O10	null	null	null	null	[ { "m/z": 58.8737, "intensity": 12332.0048828125 }, { "m/z": 59.732, "intensity": 13826.1796875 }, { "m/z": 60.6383, "intensity": 14242.6044921875 }, { "m/z": 78.2858, "intensity": 15200.1376953125 }, { "m/z": 79.0554, "intensity": 15399.13671875 }, { "...
MassBank	Austin	C27H32O9	null	null	null	null	[ { "m/z": 83.0128, "intensity": 280344.21875 }, { "m/z": 107.0855, "intensity": 160423.1875 }, { "m/z": 119.0855, "intensity": 520202.125 }, { "m/z": 121.1012, "intensity": 222753.703125 }, { "m/z": 131.0855, "intensity": 120057.3515625 }, { "m/z": 133....

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k050506koch/SPECTR

Image-Text-to-Text • Updated Nov 11, 2025