ACCESSION: MSBNK-HBM4EU-HB003691
RECORD_TITLE: Cyclopenin; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0002-0900000000-bfbe8165efb37301aa48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0386 C7H5+ 1 89.0386 0.29
91.0544 C7H7+ 1 91.0542 2.28
92.0497 C6H6N+ 1 92.0495 2.07
105.0334 C7H5O+ 1 105.0335 -1.1
118.0654 C8H8N+ 1 118.0651 2.42
120.0446 C7H6NO+ 1 120.0444 1.56
120.0811 C8H10N+ 1 120.0808 2.88
132.0445 C8H6NO+ 1 132.0444 1.17
145.0284 C9H5O2+ 1 145.0284 0.19
146.0238 C8H4NO2+ 1 146.0237 1.28
148.0393 C8H6NO2+ 1 148.0393 0.07
148.0757 C9H10NO+ 1 148.0757 -0.19
158.0604 C10H8NO+ 1 158.06 2.14
159.0554 C9H7N2O+ 1 159.0553 0.91
161.0711 C9H9N2O+ 1 161.0709 1.23
164.0347 C8H6NO3+ 1 164.0342 2.65
165.0699 C13H9+ 1 165.0699 0.24
177.066 C9H9N2O2+ 1 177.0659 0.86
178.0498 C9H8NO3+ 1 178.0499 -0.31
179.0735 C13H9N+ 1 179.073 2.96
180.0811 C13H10N+ 1 180.0808 1.94
182.0966 C13H12N+ 1 182.0964 0.77
192.0803 C14H10N+ 1 192.0808 -2.44
208.076 C14H10NO+ 1 208.0757 1.3
218.0604 C15H8NO+ 1 218.06 1.61
220.0761 C15H10NO+ 1 220.0757 1.88
221.1071 C15H13N2+ 1 221.1073 -0.85
234.0793 C15H10N2O+ 1 234.0788 2.25
236.071 C15H10NO2+ 1 236.0706 1.49
249.1024 C16H13N2O+ 1 249.1022 0.84
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
89.0386 10357.1 2
91.0544 4787.8 1
92.0497 5970.8 1
105.0334 10467.1 2
118.0654 32182.2 7
120.0446 245700.5 55
120.0811 29800.8 6
132.0445 91614.6 20
145.0284 14600.8 3
146.0238 4385683 999
148.0393 10031.3 2
148.0757 6109.7 1
158.0604 12478 2
159.0554 42072.6 9
161.0711 19726.9 4
164.0347 8404 1
165.0699 14731.4 3
177.066 143393.4 32
178.0498 9278.7 2
179.0735 13724.5 3
180.0811 52871.4 12
182.0966 52506.9 11
192.0803 7376.1 1
208.076 280149.7 63
218.0604 25649.5 5
220.0761 19639.6 4
221.1071 5262.9 1
234.0793 8160.3 1
236.071 177538.9 40
249.1024 8951.5 2
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