ACCESSION: MSBNK-HBM4EU-HB003946
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: 310.0954
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 11.691 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: splash10-0002-0910000000-2ab4b227c9902722cae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0494 H9O4+ 1 73.0495 -2.53
120.0442 C7H6NO+ 1 120.0444 -1.36
121.0284 C7H5O2+ 1 121.0284 -0.46
132.0441 C8H6NO+ 1 132.0444 -2.07
134.0596 C8H8NO+ 1 134.06 -3
136.0756 C8H10NO+ 1 136.0757 -0.43
146.0235 C8H4NO2+ 1 146.0237 -1.23
159.055 C9H7N2O+ 1 159.0553 -2.06
161.023 C9H5O3+ 1 161.0233 -1.92
161.0715 C9H9N2O+ 1 161.0709 3.59
162.0545 C9H8NO2+ 1 162.055 -2.87
177.0655 C9H9N2O2+ 1 177.0659 -1.72
180.0817 C13H10N+ 1 180.0808 4.99
196.0754 C13H10NO+ 1 196.0757 -1.57
198.0914 C13H12NO+ 1 198.0913 0.25
203.1029 C8H15N2O4+ 1 203.1026 1.46
208.0754 C14H10NO+ 1 208.0757 -1.19
224.0704 C14H10NO2+ 1 224.0706 -0.97
234.0548 C15H8NO2+ 1 234.055 -0.46
236.0696 C15H10NO2+ 1 236.0706 -4.39
252.065 C15H10NO3+ 1 252.0655 -2.11
254.0803 C15H12NO3+ 1 254.0812 -3.51
265.0984 C16H13N2O2+ 1 265.0972 4.66
280.0614 C16H10NO4+ 1 280.0604 3.59
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
73.0494 2961.3 2
120.0442 86259.4 65
121.0284 10353.2 7
132.0441 42740.6 32
134.0596 10399.6 7
136.0756 12617.6 9
146.0235 1310394.1 999
159.055 9511.5 7
161.023 5698.7 4
161.0715 5388.1 4
162.0545 5152.8 3
177.0655 167237.4 127
180.0817 4429.1 3
196.0754 9955.7 7
198.0914 16947 12
203.1029 3533.4 2
208.0754 3672.9 2
224.0704 91031.4 69
234.0548 4607.4 3
236.0696 10028.6 7
252.065 84813.5 64
254.0803 2646.1 2
265.0984 4611.9 3
280.0614 7321.6 5
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