ACCESSION: MSBNK-HBM4EU-HB003688
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-004j-0920000000-c0c6542a5e16167c1a3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0334 C7H5O+ 1 105.0335 -0.95
118.0649 C8H8N+ 1 118.0651 -1.71
120.0445 C7H6NO+ 1 120.0444 0.99
120.0811 C8H10N+ 1 120.0808 2.63
132.0445 C8H6NO+ 1 132.0444 0.59
132.0809 C9H10N+ 1 132.0808 0.76
145.0287 C9H5O2+ 1 145.0284 2.3
146.0238 C8H4NO2+ 1 146.0237 1.17
148.0759 C9H10NO+ 1 148.0757 1.56
158.0606 C10H8NO+ 1 158.06 3.3
159.0559 C9H7N2O+ 1 159.0553 3.7
161.0711 C9H9N2O+ 1 161.0709 0.85
177.0659 C9H9N2O2+ 1 177.0659 0.26
182.0964 C13H12N+ 1 182.0964 -0.23
194.0964 C14H12N+ 1 194.0964 -0.33
208.0758 C14H10NO+ 1 208.0757 0.72
210.0916 C14H12NO+ 1 210.0913 1.26
220.075 C15H10NO+ 1 220.0757 -3.11
221.108 C15H13N2+ 1 221.1073 3.02
223.1233 C15H15N2+ 1 223.123 1.55
236.0709 C15H10NO2+ 1 236.0706 1.11
238.0869 C15H12NO2+ 1 238.0863 2.85
239.118 C15H15N2O+ 1 239.1179 0.39
249.1022 C16H13N2O+ 1 249.1022 -0.14
251.1177 C16H15N2O+ 1 251.1179 -0.73
254.0821 C15H12NO3+ 1 254.0812 3.76
264.0656 C16H10NO3+ 1 264.0655 0.12
267.1128 C16H15N2O2+ 1 267.1128 -0.15
277.0974 C17H13N2O2+ 1 277.0972 0.95
295.1079 C17H15N2O3+ 1 295.1077 0.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
105.0334 11484.1 3
118.0649 20779.6 5
120.0445 467416.7 130
120.0811 44106.7 12
132.0445 88200 24
132.0809 27319 7
145.0287 14596.7 4
146.0238 1928213.5 539
148.0759 9829.5 2
158.0606 6279.9 1
159.0559 6377.2 1
161.0711 36208.5 10
177.0659 3571038 999
182.0964 77207.1 21
194.0964 6379.8 1
208.0758 172469.8 48
210.0916 97789.1 27
220.075 9107.4 2
221.108 5046.4 1
223.1233 37694.2 10
236.0709 422575.2 118
238.0869 42325.3 11
239.118 91062.1 25
249.1022 49285 13
251.1177 39708.4 11
254.0821 9179.3 2
264.0656 135229 37
267.1128 102794.6 28
277.0974 13400.8 3
295.1079 232483 65
//
