ACCESSION: MSBNK-HBM4EU-HB003467
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: 310.09536
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 NEGATIVE
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 11.668 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$FOCUSED_ION: BASE_PEAK 309.0888
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0881
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11202976.82837
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: splash10-0a4i-0419000000-b6ef201113bf56620902
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.9854 C2O3- 1 71.9853 2.16
93.0344 C6H5O- 1 93.0346 -2.22
102.0351 C7H4N- 1 102.0349 1.3
121.0297 C7H5O2- 1 121.0295 1.4
133.0295 C8H5O2- 1 133.0295 -0.01
137.0246 C7H5O3- 1 137.0244 1.38
159.0565 C9H7N2O- 1 159.0564 0.67
175.0514 C9H7N2O2- 1 175.0513 0.45
187.0514 C10H7N2O2- 1 187.0513 0.57
224.071 C14H10NO2- 1 224.0717 -2.95
238.0876 C15H12NO2- 1 238.0874 0.85
252.0667 C15H10NO3- 1 252.0666 0.13
265.0982 C16H13N2O2- 1 265.0983 -0.1
266.0822 C16H12NO3- 1 266.0823 -0.23
281.093 C16H13N2O3- 1 281.0932 -0.72
309.0879 C17H13N2O4- 1 309.0881 -0.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
71.9854 2372.6 1
93.0344 4093.1 2
102.0351 7378.7 4
121.0297 226360.8 131
133.0295 17934.9 10
137.0246 14049.8 8
159.0565 55682.9 32
175.0514 491375.1 284
187.0514 7407.5 4
224.071 6729.2 3
238.0876 80105.3 46
252.0667 88179.2 51
265.0982 65907.7 38
266.0822 98229.5 56
281.093 4079.8 2
309.0879 1725911.6 999
//
