ACCESSION: MSBNK-HBM4EU-HB003187
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 20%; 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 20 % (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$SPLASH: splash10-0006-0390000000-d71bd66684b819d214fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
102.035 C7H4N- 1 102.0349 1.15
121.0298 C7H5O2- 1 121.0295 2.16
131.0617 C8H7N2- 1 131.0615 1.66
146.0613 C9H8NO- 1 146.0611 0.97
149.072 C8H9N2O- 1 149.072 0.07
159.0565 C9H7N2O- 1 159.0564 0.87
175.0515 C9H7N2O2- 1 175.0513 1.32
177.0672 C9H9N2O2- 1 177.067 1.39
187.0514 C10H7N2O2- 1 187.0513 0.4
208.0769 C14H10NO- 1 208.0768 0.7
222.0926 C15H12NO- 1 222.0924 0.82
236.0719 C15H10NO2- 1 236.0717 0.88
249.1034 C16H13N2O- 1 249.1033 0.22
250.0874 C16H12NO2- 1 250.0874 0.13
293.0932 C17H13N2O3- 1 293.0932 0.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
102.035 131622.3 30
121.0298 65872.7 15
131.0617 12387.7 2
146.0613 12318.1 2
149.072 19302 4
159.0565 1658881.8 379
175.0515 81395.3 18
177.0672 23917.5 5
187.0514 36469.4 8
208.0769 46385.7 10
222.0926 238548.2 54
236.0719 486380.7 111
249.1034 187210 42
250.0874 235192.8 53
293.0932 4366890 999
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