ACCESSION: MSBNK-HBM4EU-HB003686
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 15%; 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$EXACT_MASS: 294.1004
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 15.046 min
AC$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 295.1086
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25511948.48047
MS$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$SPLASH: splash10-0002-0490000000-25b08673c6d3f1a503fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0446 C7H6NO+ 1 120.0444 2
120.081 C8H10N+ 1 120.0808 1.74
132.0447 C8H6NO+ 1 132.0444 2.67
132.081 C9H10N+ 1 132.0808 1.68
146.0239 C8H4NO2+ 1 146.0237 1.49
161.0717 C9H9N2O+ 1 161.0709 4.83
177.0661 C9H9N2O2+ 1 177.0659 1.38
182.0966 C13H12N+ 1 182.0964 1.11
208.0761 C14H10NO+ 1 208.0757 1.96
210.0919 C14H12NO+ 1 210.0913 2.57
223.1234 C15H15N2+ 1 223.123 1.83
236.0711 C15H10NO2+ 1 236.0706 2.14
238.0868 C15H12NO2+ 1 238.0863 2.33
239.1184 C15H15N2O+ 1 239.1179 2.18
251.1183 C16H15N2O+ 1 251.1179 1.83
264.0659 C16H10NO3+ 1 264.0655 1.39
267.1134 C16H15N2O2+ 1 267.1128 2.13
277.0971 C17H13N2O2+ 1 277.0972 -0.26
295.1082 C17H15N2O3+ 1 295.1077 1.54
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
120.0446 166426.1 42
120.081 22344.7 5
132.0447 7233.1 1
132.081 21539.9 5
146.0239 184229.3 46
161.0717 7928.9 2
177.0661 1810685.9 458
182.0966 36929.1 9
208.0761 8944.9 2
210.0919 73547.2 18
223.1234 36133.9 9
236.0711 111509 28
238.0868 63912.2 16
239.1184 152226.2 38
251.1183 68458.4 17
264.0659 205725.3 52
267.1134 72420.7 18
277.0971 6819.5 1
295.1082 3942797.5 999
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