ACCESSION: MSBNK-HBM4EU-HB003942
RECORD_TITLE: Cyclopenol; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-03di-0419000000-803d564dfbcf19391143
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0441 C7H6NO+ 1 120.0444 -2.13
132.0441 C8H6NO+ 1 132.0444 -1.95
134.0604 C8H8NO+ 1 134.06 2.92
136.0752 C8H10NO+ 1 136.0757 -3.9
146.0233 C8H4NO2+ 1 146.0237 -2.28
162.0546 C9H8NO2+ 1 162.055 -2.31
177.0655 C9H9N2O2+ 1 177.0659 -2.24
198.0914 C13H12NO+ 1 198.0913 0.25
226.0858 C14H12NO2+ 1 226.0863 -2.16
252.0651 C15H10NO3+ 1 252.0655 -1.75
254.0808 C15H12NO3+ 1 254.0812 -1.47
255.1122 C15H15N2O2+ 1 255.1128 -2.43
267.1123 C16H15N2O2+ 1 267.1128 -1.98
280.0597 C16H10NO4+ 1 280.0604 -2.62
283.1069 C16H15N2O3+ 1 283.1077 -2.84
311.1021 C17H15N2O4+ 1 311.1026 -1.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
120.0441 39951.4 32
132.0441 3694.2 3
134.0604 2302.2 1
136.0752 7118.8 5
146.0233 43336.8 35
162.0546 14311.1 11
177.0655 438279.8 359
198.0914 8392 6
226.0858 32439.2 26
252.0651 27602.5 22
254.0808 23092.9 18
255.1122 35560.2 29
267.1123 19312.7 15
280.0597 69866.9 57
283.1069 16253.9 13
311.1021 1216491.4 999
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