ACCESSION: MSBNK-HBM4EU-HB003690
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$EXACT_MASS: 294.1004
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 15.046 min
AC$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$SPLASH: splash10-0002-0910000000-79d3daa2afa811ee7d83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0384 C7H5+ 1 89.0386 -1.59
91.0541 C7H7+ 1 91.0542 -1.91
105.0334 C7H5O+ 1 105.0335 -0.66
118.0652 C8H8N+ 1 118.0651 0.23
120.0445 C7H6NO+ 1 120.0444 0.73
120.081 C8H10N+ 1 120.0808 1.87
132.0444 C8H6NO+ 1 132.0444 0.25
145.0284 C9H5O2+ 1 145.0284 -0.12
146.0237 C8H4NO2+ 1 146.0237 0.65
148.0397 C8H6NO2+ 1 148.0393 2.85
158.0602 C10H8NO+ 1 158.06 1.08
159.0554 C9H7N2O+ 1 159.0553 1.01
161.0711 C9H9N2O+ 1 161.0709 0.85
164.0341 C8H6NO3+ 1 164.0342 -0.52
165.0699 C13H9+ 1 165.0699 0.42
177.0659 C9H9N2O2+ 1 177.0659 0.09
178.0504 C9H8NO3+ 1 178.0499 3.04
179.0724 C13H9N+ 1 179.073 -2.92
180.081 C13H10N+ 1 180.0808 1.09
182.0963 C13H12N+ 1 182.0964 -0.65
192.08 C14H10N+ 1 192.0808 -3.95
208.0757 C14H10NO+ 1 208.0757 0.28
210.0908 C14H12NO+ 1 210.0913 -2.81
218.0609 C15H8NO+ 1 218.06 3.78
220.076 C15H10NO+ 1 220.0757 1.25
221.108 C15H13N2+ 1 221.1073 3.15
223.1235 C15H15N2+ 1 223.123 2.44
234.0785 C15H10N2O+ 1 234.0788 -1.27
236.0707 C15H10NO2+ 1 236.0706 0.59
249.1023 C16H13N2O+ 1 249.1022 0.41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
89.0384 6084.6 1
91.0541 6622 1
105.0334 16247.4 3
118.0652 40057.6 7
120.0445 329308.1 62
120.081 40623.4 7
132.0444 133151.3 25
145.0284 21398.1 4
146.0237 5298226 999
148.0397 13571.1 2
158.0602 9716 1
159.0554 31729.3 5
161.0711 29207.5 5
164.0341 9099.2 1
165.0699 8959.1 1
177.0659 655773.9 123
178.0504 7309.4 1
179.0724 7192.4 1
180.081 18458.2 3
182.0963 79796.7 15
192.08 10274.3 1
208.0757 369640 69
210.0908 9492.3 1
218.0609 17576.6 3
220.076 26301.1 4
221.108 9603.4 1
223.1235 8423.8 1
234.0785 8007 1
236.0707 360937.2 68
249.1023 38023.9 7
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