ACCESSION: MSBNK-HBM4EU-HB003947
RECORD_TITLE: Cyclopenol; 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 139
CH$NAME: Cyclopenol
CH$NAME: Spiro[3H-1,4-benzodiazepine-3,2`-oxirane]-2,5(1H,4H)-dione, 3`-(3-hydroxyphenyl)-4-methyl-, cis-(-)-
CH$NAME: 3`-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2`-oxirane]-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H14N2O4
CH$EXACT_MASS: 310.0954
CH$SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC(=CC=C4)O
CH$IUPAC: InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)
CH$LINK: CAS
20007-85-6
CH$LINK: PUBCHEM
CID:101201
CH$LINK: INCHIKEY
BDDNYDPRCCDQQJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
91438
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 11.691 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$FOCUSED_ION: BASE_PEAK 311.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8180848.185547
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-d1cbae1f8c5212c2d0dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0442 C7H6NO+ 1 120.0444 -1.62
121.0284 C7H5O2+ 1 121.0284 -0.2
132.0441 C8H6NO+ 1 132.0444 -2.07
134.0599 C8H8NO+ 1 134.06 -0.95
136.0754 C8H10NO+ 1 136.0757 -2
146.0235 C8H4NO2+ 1 146.0237 -1.13
159.0551 C9H7N2O+ 1 159.0553 -1.1
161.0236 C9H5O3+ 1 161.0233 1.96
161.0708 C9H9N2O+ 1 161.0709 -1.05
162.0549 C9H8NO2+ 1 162.055 -0.05
174.0552 C10H8NO2+ 1 174.055 1.37
177.0655 C9H9N2O2+ 1 177.0659 -1.72
180.0801 C13H10N+ 1 180.0808 -3.57
196.0754 C13H10NO+ 1 196.0757 -1.73
198.0908 C13H12NO+ 1 198.0913 -2.68
208.0748 C14H10NO+ 1 208.0757 -4.42
224.0704 C14H10NO2+ 1 224.0706 -1.04
234.0546 C15H8NO2+ 1 234.055 -1.57
236.0713 C15H10NO2+ 1 236.0706 2.85
252.0651 C15H10NO3+ 1 252.0655 -1.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0442 74764.8 58
121.0284 6727.6 5
132.0441 36486.3 28
134.0599 13740.9 10
136.0754 11962.6 9
146.0235 1286482 999
159.0551 12877.8 10
161.0236 4490.9 3
161.0708 4115.6 3
162.0549 4071.9 3
174.0552 4177.1 3
177.0655 42472.3 32
180.0801 6537.8 5
196.0754 22640.2 17
198.0908 8039.9 6
208.0748 3789 2
224.0704 69963.8 54
234.0546 5130.4 3
236.0713 6033.4 4
252.0651 43999.4 34
//
