ACCESSION: MSBNK-HBM4EU-HB003471
RECORD_TITLE: Cyclopenol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-05fr-0910000000-a91309951678ff809bd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0268 C6H4O- 1 92.0268 0.59
93.0347 C6H5O- 1 93.0346 1.39
102.035 C7H4N- 1 102.0349 0.48
121.0297 C7H5O2- 1 121.0295 1.34
131.0617 C8H7N2- 1 131.0615 1.55
133.0297 C8H5O2- 1 133.0295 1.72
137.0245 C7H5O3- 1 137.0244 0.38
149.0251 C8H5O3- 1 149.0244 4.55
149.0719 C8H9N2O- 1 149.072 -1.06
159.0564 C9H7N2O- 1 159.0564 0.29
160.0408 C9H6NO2- 1 160.0404 2.72
175.0513 C9H7N2O2- 1 175.0513 0.1
177.0666 C9H9N2O2- 1 177.067 -1.89
187.0515 C10H7N2O2- 1 187.0513 1.14
189.0673 C10H9N2O2- 1 189.067 1.61
208.0771 C14H10NO- 1 208.0768 1.5
223.0639 C14H9NO2- 1 223.0639 -0.05
224.0717 C14H10NO2- 1 224.0717 -0.02
238.0873 C15H12NO2- 1 238.0874 -0.05
250.075 C15H10N2O2- 1 250.0748 0.94
251.0587 C15H9NO3- 1 251.0588 -0.49
252.0668 C15H10NO3- 1 252.0666 0.74
263.0825 C16H11N2O2- 1 263.0826 -0.28
265.0984 C16H13N2O2- 1 265.0983 0.47
266.0821 C16H12NO3- 1 266.0823 -0.57
281.0942 C16H13N2O3- 1 281.0932 3.63
291.0779 C17H11N2O3- 1 291.0775 1.17
309.0883 C17H13N2O4- 1 309.0881 0.63
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
92.0268 34218.6 37
93.0347 10324.7 11
102.035 95299.7 103
121.0297 915458.2 999
131.0617 10305.4 11
133.0297 33286.6 36
137.0245 53666.1 58
149.0251 3111.3 3
149.0719 12849.3 14
159.0564 696038.8 759
160.0408 3976.4 4
175.0513 479340.3 523
177.0666 14481.8 15
187.0515 28767.8 31
189.0673 4540.7 4
208.0771 4687.3 5
223.0639 43977.8 47
224.0717 113931 124
238.0873 62447.6 68
250.075 13675.4 14
251.0587 30157.2 32
252.0668 40130.2 43
263.0825 7212.9 7
265.0984 8247 8
266.0821 92128.1 100
281.0942 3776 4
291.0779 4346.9 4
309.0883 14126.4 15
//
