ACCESSION: MSBNK-HBM4EU-HB003191
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-0910000000-888d5620b406ae2b38f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0398 C6H5- 1 77.0397 1.35
92.0507 C6H6N- 1 92.0506 1.27
102.035 C7H4N- 1 102.0349 1.08
104.0505 C7H6N- 1 104.0506 -0.51
121.0297 C7H5O2- 1 121.0295 2.03
131.0617 C8H7N2- 1 131.0615 1.9
132.0459 C8H6NO- 1 132.0455 2.78
146.061 C9H8NO- 1 146.0611 -0.7
149.0722 C8H9N2O- 1 149.072 1.09
159.0565 C9H7N2O- 1 159.0564 0.67
175.0514 C9H7N2O2- 1 175.0513 0.45
177.0671 C9H9N2O2- 1 177.067 0.79
187.0515 C10H7N2O2- 1 187.0513 1.22
188.0592 C10H8N2O2- 1 188.0591 0.4
192.0823 C14H10N- 1 192.0819 2.14
207.0691 C14H9NO- 1 207.069 0.88
208.0768 C14H10NO- 1 208.0768 0.26
215.0458 C11H7N2O3- 1 215.0462 -2.06
222.0924 C15H12NO- 1 222.0924 -0.14
234.08 C15H10N2O- 1 234.0799 0.55
235.0638 C15H9NO2- 1 235.0639 -0.17
236.0719 C15H10NO2- 1 236.0717 0.82
249.1029 C16H13N2O- 1 249.1033 -1.86
250.0875 C16H12NO2- 1 250.0874 0.5
293.0929 C17H13N2O3- 1 293.0932 -0.8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.0398 7895.3 2
92.0507 26190.2 7
102.035 513787.1 140
104.0505 6819.3 1
121.0297 152142.2 41
131.0617 48345.9 13
132.0459 13164.2 3
146.061 9392.2 2
149.0722 74512.3 20
159.0565 3663425.2 999
175.0514 244373.8 66
177.0671 82514.8 22
187.0515 103296.9 28
188.0592 5283.9 1
192.0823 12144.2 3
207.0691 87718.4 23
208.0768 370532 101
215.0458 4407.7 1
222.0924 101449.9 27
234.08 35585 9
235.0638 109926 29
236.0719 119314 32
249.1029 10669.1 2
250.0875 141093.4 38
293.0929 25591.8 6
//
