MassBank Record: MSBNK-BAFG-CSL2311091404
ACCESSION: MSBNK-BAFG-CSL2311091404
RECORD_TITLE: 2,3,4-Trihydroxybenzophenone; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2,3,4-Trihydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C13H10O4
CH$EXACT_MASS: 230.0579
CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
CH$LINK: CAS
1143-72-2
CH$LINK: INCHIKEY
HTQNYBBTZSBWKL-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.396 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0970000000-d08fff5cff4d28b01256
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
107.0125 3.9 157
123.009 4.7 190
124.015 4.2 169
129.0696 1.8 72
141.0696 3.1 125
151.0021 8.7 351
155.0497 1.3 52
157.065 1.5 60
185.0583 2.5 101
229.0498 24.7 999
230.0531 3 121
//
system version 2.2.8-SNAPSHOT