ACCESSION: MSBNK-HBM4EU-HB003469
RECORD_TITLE: Cyclopenol; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-05i0-0920000000-ca0d5ab2bee2562cb583
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0269 C6H4O- 1 92.0268 1.42
93.0348 C6H5O- 1 93.0346 2.62
102.035 C7H4N- 1 102.0349 1.08
121.0297 C7H5O2- 1 121.0295 1.59
133.0297 C8H5O2- 1 133.0295 1.83
137.0244 C7H5O3- 1 137.0244 0.15
149.0247 C8H5O3- 1 149.0244 1.68
149.0723 C8H9N2O- 1 149.072 1.91
159.0565 C9H7N2O- 1 159.0564 0.67
160.041 C9H6NO2- 1 160.0404 3.67
175.0514 C9H7N2O2- 1 175.0513 0.45
177.0671 C9H9N2O2- 1 177.067 0.79
187.0515 C10H7N2O2- 1 187.0513 1.14
208.0767 C14H10NO- 1 208.0768 -0.4
223.064 C14H9NO2- 1 223.0639 0.49
224.072 C14H10NO2- 1 224.0717 1.48
238.0874 C15H12NO2- 1 238.0874 0.34
250.0747 C15H10N2O2- 1 250.0748 -0.47
252.0668 C15H10NO3- 1 252.0666 0.68
263.0823 C16H11N2O2- 1 263.0826 -1.2
265.0985 C16H13N2O2- 1 265.0983 1.05
266.0822 C16H12NO3- 1 266.0823 -0.11
281.0923 C16H13N2O3- 1 281.0932 -3.21
291.0785 C17H11N2O3- 1 291.0775 3.27
309.088 C17H13N2O4- 1 309.0881 -0.36
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
92.0269 10743.6 11
93.0348 10171.1 10
102.035 70385 73
121.0297 951207.5 999
133.0297 38468.4 40
137.0244 56532.2 59
149.0247 8560.1 8
149.0723 11653.1 12
159.0565 557308.1 585
160.041 2839.5 2
175.0514 900241.2 945
177.0671 13191.8 13
187.0515 40514.7 42
208.0767 3795.8 3
223.064 13867.9 14
224.072 56456.6 59
238.0874 146194.1 153
250.0747 10188.5 10
252.0668 151271.3 158
263.0823 10308.1 10
265.0985 59759.6 62
266.0822 217084.6 227
281.0923 11174 11
291.0785 5303.5 5
309.088 253631.5 266
//
