ACCESSION: MSBNK-HBM4EU-HB003689
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$EXACT_MASS: 294.1004
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 15.046 min
AC$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$SPLASH: splash10-0002-0910000000-2e6ddbddf93aa827dc19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0332 C7H5O+ 1 105.0335 -2.91
118.0653 C8H8N+ 1 118.0651 1.13
120.0445 C7H6NO+ 1 120.0444 1.05
120.0811 C8H10N+ 1 120.0808 2.44
132.0445 C8H6NO+ 1 132.0444 0.59
132.0808 C9H10N+ 1 132.0808 0.07
145.0288 C9H5O2+ 1 145.0284 2.51
146.0238 C8H4NO2+ 1 146.0237 1.07
148.0396 C8H6NO2+ 1 148.0393 2.13
148.0758 C9H10NO+ 1 148.0757 0.73
158.0603 C10H8NO+ 1 158.06 1.56
159.0553 C9H7N2O+ 1 159.0553 0.34
161.0711 C9H9N2O+ 1 161.0709 1.23
177.0659 C9H9N2O2+ 1 177.0659 0.35
178.0499 C9H8NO3+ 1 178.0499 0.04
180.0815 C13H10N+ 1 180.0808 4.23
182.0964 C13H12N+ 1 182.0964 -0.32
194.096 C14H12N+ 1 194.0964 -2.22
208.0758 C14H10NO+ 1 208.0757 0.64
210.0911 C14H12NO+ 1 210.0913 -1.21
218.0601 C15H8NO+ 1 218.06 0.14
220.076 C15H10NO+ 1 220.0757 1.32
223.1234 C15H15N2+ 1 223.123 2.03
236.0708 C15H10NO2+ 1 236.0706 0.98
238.0859 C15H12NO2+ 1 238.0863 -1.45
239.1186 C15H15N2O+ 1 239.1179 2.88
249.1026 C16H13N2O+ 1 249.1022 1.27
251.1175 C16H15N2O+ 1 251.1179 -1.39
254.081 C15H12NO3+ 1 254.0812 -0.69
264.0655 C16H10NO3+ 1 264.0655 0.01
267.1134 C16H15N2O2+ 1 267.1128 2.36
295.1081 C17H15N2O3+ 1 295.1077 1.33
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
105.0332 17989.7 4
118.0653 27068.9 6
120.0445 397393 98
120.0811 48911 12
132.0445 122447 30
132.0808 16608.9 4
145.0288 19215.5 4
146.0238 4021973.8 999
148.0396 11623.5 2
148.0758 11362.2 2
158.0603 7548.7 1
159.0553 20702.4 5
161.0711 38015.7 9
177.0659 1884751.1 468
178.0499 7223.6 1
180.0815 6227.8 1
182.0964 86272.4 21
194.096 8448.4 2
208.0758 289518.7 71
210.0911 36468.2 9
218.0601 9944 2
220.076 20490 5
223.1234 17005.7 4
236.0708 436580.8 108
238.0859 14812.2 3
239.1186 15020.9 3
249.1026 54518.9 13
251.1175 11983.5 2
254.081 6713.8 1
264.0655 30944.6 7
267.1134 29930.6 7
295.1081 9520.4 2
//
