ACCESSION: MSBNK-HBM4EU-HB003188
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 69
CH$NAME: Cyclopenin
CH$NAME: 4-methyl-3`-phenylspiro[1H-1,4-benzodiazepine-3,2`-oxirane]-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H14N2O3
CH$EXACT_MASS: 294.10044
CH$SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)
CH$LINK: CAS
20007-87-8
CH$LINK: PUBCHEM
CID:271117
CH$LINK: INCHIKEY
APLKWZASYUZSBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
238443
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.052 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 293.0936
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0932
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21192973.17993
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-0a4l-0980000000-a475ea0a076d0c79e48b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0396 C6H5- 1 77.0397 -1.52
102.035 C7H4N- 1 102.0349 0.93
121.0297 C7H5O2- 1 121.0295 2.03
131.0618 C8H7N2- 1 131.0615 2.13
132.0457 C8H6NO- 1 132.0455 1.28
146.0616 C9H8NO- 1 146.0611 3.27
149.0723 C8H9N2O- 1 149.072 1.71
159.0565 C9H7N2O- 1 159.0564 0.58
175.0514 C9H7N2O2- 1 175.0513 0.62
177.0672 C9H9N2O2- 1 177.067 1.22
187.0514 C10H7N2O2- 1 187.0513 0.57
201.0582 C15H7N- 1 201.0584 -0.96
207.0693 C14H9NO- 1 207.069 1.69
208.0768 C14H10NO- 1 208.0768 0.11
222.0925 C15H12NO- 1 222.0924 0.34
231.0936 C16H11N2- 1 231.0928 3.64
234.0792 C15H10N2O- 1 234.0799 -2.97
236.0718 C15H10NO2- 1 236.0717 0.62
249.1032 C16H13N2O- 1 249.1033 -0.45
250.0874 C16H12NO2- 1 250.0874 0.07
293.0931 C17H13N2O3- 1 293.0932 -0.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
77.0396 7021.4 2
102.035 376207 116
121.0297 124719.4 38
131.0618 38287.4 11
132.0457 10406.6 3
146.0616 12650.9 3
149.0723 65940.5 20
159.0565 3213396 999
175.0514 170193 52
177.0672 62482.2 19
187.0514 91347.3 28
201.0582 4636.6 1
207.0693 21196.2 6
208.0768 112652.6 35
222.0925 332992.8 103
231.0936 4573.8 1
234.0792 15089.4 4
236.0718 684996.6 212
249.1032 226723 70
250.0874 350229.1 108
293.0931 2306086.8 716
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