ACCESSION: MSBNK-HBM4EU-HB003944
RECORD_TITLE: Cyclopenol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-004j-0910000000-03497c74ba3b74138690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0498 H9O4+ 1 73.0495 3.11
120.0442 C7H6NO+ 1 120.0444 -1.36
121.0282 C7H5O2+ 1 121.0284 -1.84
132.0441 C8H6NO+ 1 132.0444 -1.95
134.0598 C8H8NO+ 1 134.06 -1.98
136.0754 C8H10NO+ 1 136.0757 -2.11
146.0234 C8H4NO2+ 1 146.0237 -1.44
148.0757 C9H10NO+ 1 148.0757 0.32
161.0238 C9H5O3+ 1 161.0233 3
161.0708 C9H9N2O+ 1 161.0709 -1.14
162.0546 C9H8NO2+ 1 162.055 -2.21
177.0655 C9H9N2O2+ 1 177.0659 -2.24
198.0909 C13H12NO+ 1 198.0913 -2.45
210.0915 C14H12NO+ 1 210.0913 0.75
224.0703 C14H10NO2+ 1 224.0706 -1.52
226.086 C14H12NO2+ 1 226.0863 -1.28
252.0651 C15H10NO3+ 1 252.0655 -1.69
254.0805 C15H12NO3+ 1 254.0812 -2.49
255.1121 C15H15N2O2+ 1 255.1128 -2.73
265.0974 C16H13N2O2+ 1 265.0972 0.86
267.1127 C16H15N2O2+ 1 267.1128 -0.5
270.0759 C15H12NO4+ 1 270.0761 -0.69
280.0599 C16H10NO4+ 1 280.0604 -1.86
283.107 C16H15N2O3+ 1 283.1077 -2.41
293.0932 C17H13N2O3+ 1 293.0921 4.03
311.1023 C17H15N2O4+ 1 311.1026 -1.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
73.0498 4005.5 4
120.0442 130528 132
121.0282 6391.3 6
132.0441 32325.7 32
134.0598 10127.1 10
136.0754 15957 16
146.0234 510208.3 518
148.0757 8220.7 8
161.0238 2572 2
161.0708 9343.7 9
162.0546 17843.1 18
177.0655 982823.2 999
198.0909 24616.9 25
210.0915 2320.8 2
224.0703 42319.3 43
226.086 39027.8 39
252.0651 123168 125
254.0805 15633.5 15
255.1121 19650.4 19
265.0974 9557.2 9
267.1127 13743.9 13
270.0759 3792.7 3
280.0599 63216.2 64
283.107 21600.6 21
293.0932 4315 4
311.1023 57331.1 58
//
