ACCESSION: MSBNK-HBM4EU-HB003190
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0a4i-0920000000-1dbb49004a430c0b0e54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.04 C6H5- 1 77.0397 3.63
92.0506 C6H6N- 1 92.0506 0.03
102.0351 C7H4N- 1 102.0349 1.45
104.0506 C7H6N- 1 104.0506 -0.07
121.0298 C7H5O2- 1 121.0295 2.22
131.0617 C8H7N2- 1 131.0615 2.01
132.0457 C8H6NO- 1 132.0455 1.74
149.0723 C8H9N2O- 1 149.072 1.6
159.0565 C9H7N2O- 1 159.0564 0.96
175.0515 C9H7N2O2- 1 175.0513 1.15
177.0672 C9H9N2O2- 1 177.067 1.56
187.0517 C10H7N2O2- 1 187.0513 1.87
192.0821 C14H10N- 1 192.0819 1.34
201.0588 C15H7N- 1 201.0584 2.08
207.0691 C14H9NO- 1 207.069 0.8
208.0769 C14H10NO- 1 208.0768 0.48
222.0927 C15H12NO- 1 222.0924 1.16
234.0797 C15H10N2O- 1 234.0799 -0.69
235.0638 C15H9NO2- 1 235.0639 -0.43
236.072 C15H10NO2- 1 236.0717 1.07
249.1034 C16H13N2O- 1 249.1033 0.1
250.0875 C16H12NO2- 1 250.0874 0.74
293.0933 C17H13N2O3- 1 293.0932 0.45
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
77.04 5981.7 1
92.0506 14875.4 3
102.0351 564556.4 126
104.0506 9320.1 2
121.0298 166060.8 37
131.0617 62437.7 14
132.0457 15349.6 3
149.0723 87986.8 19
159.0565 4453325.5 999
175.0515 245131.4 54
177.0672 106259.8 23
187.0517 123420.5 27
192.0821 11511.2 2
201.0588 5262.7 1
207.0691 66768.6 14
208.0769 320492.1 71
222.0927 198987.9 44
234.0797 33522.8 7
235.0638 61632.3 13
236.072 303575.8 68
249.1034 37994.4 8
250.0875 241527.4 54
293.0933 129324.2 29
//
