ACCESSION: MSBNK-HBM4EU-HB003470
RECORD_TITLE: Cyclopenol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-05i0-0910000000-548cfb53f82e4b111031
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.9854 C2O3- 1 71.9853 1.52
92.027 C6H4O- 1 92.0268 2.41
93.035 C6H5O- 1 93.0346 4.42
102.0351 C7H4N- 1 102.0349 1.83
121.0298 C7H5O2- 1 121.0295 2.41
131.0612 C8H7N2- 1 131.0615 -2.18
133.0299 C8H5O2- 1 133.0295 2.63
137.0246 C7H5O3- 1 137.0244 1.04
149.0247 C8H5O3- 1 149.0244 1.68
149.0725 C8H9N2O- 1 149.072 3.24
159.0566 C9H7N2O- 1 159.0564 1.44
175.0515 C9H7N2O2- 1 175.0513 1.32
177.0671 C9H9N2O2- 1 177.067 0.96
187.0516 C10H7N2O2- 1 187.0513 1.46
189.0663 C10H9N2O2- 1 189.067 -3.31
208.0758 C14H10NO- 1 208.0768 -4.8
223.064 C14H9NO2- 1 223.0639 0.63
224.072 C14H10NO2- 1 224.0717 1.21
238.0876 C15H12NO2- 1 238.0874 1.11
250.0749 C15H10N2O2- 1 250.0748 0.57
251.0588 C15H9NO3- 1 251.0588 0.06
252.0669 C15H10NO3- 1 252.0666 1.1
261.0661 C16H9N2O2- 1 261.067 -3.25
263.0825 C16H11N2O2- 1 263.0826 -0.39
265.0989 C16H13N2O2- 1 265.0983 2.43
266.0824 C16H12NO3- 1 266.0823 0.35
281.0944 C16H13N2O3- 1 281.0932 4.39
291.0778 C17H11N2O3- 1 291.0775 0.85
309.0885 C17H13N2O4- 1 309.0881 1.32
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
71.9854 2046.4 2
92.027 25235.3 24
93.035 7173.5 7
102.0351 98024.8 96
121.0298 1015556.8 999
131.0612 9191.1 9
133.0299 36791.3 36
137.0246 58055.6 57
149.0247 6915.2 6
149.0725 15073.6 14
159.0566 742771.3 730
175.0515 669591.2 658
177.0671 15853.9 15
187.0516 44632.2 43
189.0663 3806.5 3
208.0758 4023.7 3
223.064 28338.5 27
224.072 91080.8 89
238.0876 101440.1 99
250.0749 17165.9 16
251.0588 18872.8 18
252.0669 86297.5 84
261.0661 4416.8 4
263.0825 7310.5 7
265.0989 25760.4 25
266.0824 149797 147
281.0944 9632.6 9
291.0778 5017.7 4
309.0885 53108.7 52
//
