ACCESSION: MSBNK-HBM4EU-HB003189
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0a4i-0930000000-007d483be97b5ccc4fb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0398 C6H5- 1 77.0397 1.55
92.0508 C6H6N- 1 92.0506 2.85
102.0351 C7H4N- 1 102.0349 1.53
104.0506 C7H6N- 1 104.0506 -0.14
121.0298 C7H5O2- 1 121.0295 2.1
131.0618 C8H7N2- 1 131.0615 2.83
132.0455 C8H6NO- 1 132.0455 0.36
146.0616 C9H8NO- 1 146.0611 2.95
149.0722 C8H9N2O- 1 149.072 1.09
159.0565 C9H7N2O- 1 159.0564 0.96
175.0514 C9H7N2O2- 1 175.0513 0.8
177.0671 C9H9N2O2- 1 177.067 0.87
187.0515 C10H7N2O2- 1 187.0513 1.22
188.0586 C10H8N2O2- 1 188.0591 -3
192.0818 C14H10N- 1 192.0819 -0.49
201.0577 C15H7N- 1 201.0584 -3.24
203.046 C10H7N2O3- 1 203.0462 -0.96
207.0691 C14H9NO- 1 207.069 0.88
208.0769 C14H10NO- 1 208.0768 0.4
222.0926 C15H12NO- 1 222.0924 0.75
234.0798 C15H10N2O- 1 234.0799 -0.17
235.0639 C15H9NO2- 1 235.0639 -0.04
236.0719 C15H10NO2- 1 236.0717 0.94
249.1034 C16H13N2O- 1 249.1033 0.16
250.0875 C16H12NO2- 1 250.0874 0.44
293.0932 C17H13N2O3- 1 293.0932 0.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
77.0398 6051.1 1
92.0508 5630.9 1
102.0351 517398.8 127
104.0506 5615.8 1
121.0298 154578.8 37
131.0618 51415.7 12
132.0455 12760 3
146.0616 13508.9 3
149.0722 85377.9 20
159.0565 4063947.8 999
175.0514 223841 55
177.0671 96328 23
187.0515 118407.1 29
188.0586 5888 1
192.0818 9153 2
201.0577 4247 1
203.046 7733.2 1
207.0691 35704.3 8
208.0769 195640.3 48
222.0926 294885.6 72
234.0798 23793 5
235.0639 17435.9 4
236.0719 529641.4 130
249.1034 114065.8 28
250.0875 321955.2 79
293.0932 626900 154
//
