ACCESSION: MSBNK-HBM4EU-HB003687
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$EXACT_MASS: 294.1004
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 15.046 min
AC$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$SPLASH: splash10-004j-0960000000-b8ddcd34d2a7727cdc72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0333 C7H5O+ 1 105.0335 -1.68
118.0655 C8H8N+ 1 118.0651 2.87
120.0445 C7H6NO+ 1 120.0444 1.18
120.0811 C8H10N+ 1 120.0808 2.57
132.0444 C8H6NO+ 1 132.0444 0.36
132.0809 C9H10N+ 1 132.0808 0.87
146.0239 C8H4NO2+ 1 146.0237 1.49
161.0709 C9H9N2O+ 1 161.0709 -0.01
177.0659 C9H9N2O2+ 1 177.0659 0.43
182.0965 C13H12N+ 1 182.0964 0.19
208.0759 C14H10NO+ 1 208.0757 1.23
210.0916 C14H12NO+ 1 210.0913 1.19
223.1231 C15H15N2+ 1 223.123 0.6
236.0709 C15H10NO2+ 1 236.0706 1.04
238.0864 C15H12NO2+ 1 238.0863 0.47
239.1181 C15H15N2O+ 1 239.1179 0.97
249.1025 C16H13N2O+ 1 249.1022 0.9
251.1181 C16H15N2O+ 1 251.1179 0.98
264.0658 C16H10NO3+ 1 264.0655 0.93
267.1129 C16H15N2O2+ 1 267.1128 0.42
277.0974 C17H13N2O2+ 1 277.0972 0.95
295.1079 C17H15N2O3+ 1 295.1077 0.71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
105.0333 9394.8 2
118.0655 9634 2
120.0445 379629.2 104
120.0811 46182.7 12
132.0444 42001.8 11
132.0809 33030.5 9
146.0239 498586.7 136
161.0709 23239.7 6
177.0659 3636416.8 999
182.0965 72390.7 19
208.0759 44941.1 12
210.0916 136340.5 37
223.1231 64971 17
236.0709 280489.8 77
238.0864 74819.9 20
239.1181 221764.3 60
249.1025 11626 3
251.1181 83610.7 22
264.0658 295252.4 81
267.1129 129075.5 35
277.0974 15644.7 4
295.1079 2226493.2 611
//
