ACCESSION: MSBNK-HBM4EU-HB003943
RECORD_TITLE: Cyclopenol; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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: splash10-01t9-0935000000-963dc11bd3cbc54ead29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0442 C7H6NO+ 1 120.0444 -1.36
132.0441 C8H6NO+ 1 132.0444 -2.18
134.0599 C8H8NO+ 1 134.06 -0.72
136.0755 C8H10NO+ 1 136.0757 -1.66
146.0234 C8H4NO2+ 1 146.0237 -1.54
148.0757 C9H10NO+ 1 148.0757 -0.19
161.0704 C9H9N2O+ 1 161.0709 -3.23
162.0546 C9H8NO2+ 1 162.055 -2.02
177.0655 C9H9N2O2+ 1 177.0659 -2.15
198.0913 C13H12NO+ 1 198.0913 0.02
224.0704 C14H10NO2+ 1 224.0706 -0.97
226.0858 C14H12NO2+ 1 226.0863 -2.16
239.1179 C15H15N2O+ 1 239.1179 -0.12
252.0651 C15H10NO3+ 1 252.0655 -1.75
254.0808 C15H12NO3+ 1 254.0812 -1.35
255.1122 C15H15N2O2+ 1 255.1128 -2.25
267.1121 C16H15N2O2+ 1 267.1128 -2.67
270.0769 C15H12NO4+ 1 270.0761 3.15
280.0598 C16H10NO4+ 1 280.0604 -2.19
283.107 C16H15N2O3+ 1 283.1077 -2.52
293.0931 C17H13N2O3+ 1 293.0921 3.5
311.1021 C17H15N2O4+ 1 311.1026 -1.7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
120.0442 90029.9 106
132.0441 8971.5 10
134.0599 4908.9 5
136.0755 15831.8 18
146.0234 118430.7 140
148.0757 5476.7 6
161.0704 5275.6 6
162.0546 19929.6 23
177.0655 844974.6 999
198.0913 18961.9 22
224.0704 7634.4 9
226.0858 56365.7 66
239.1179 8718.9 10
252.0651 68202.9 80
254.0808 27772.4 32
255.1122 48927.3 57
267.1121 29859.1 35
270.0769 3947 4
280.0598 97591 115
283.107 30384.1 35
293.0931 5073.6 5
311.1021 672578.4 795
//
