MassBank Record: MSBNK-BAFG-CSL2311091407
ACCESSION: MSBNK-BAFG-CSL2311091407
RECORD_TITLE: 2,3,4-Trihydroxybenzophenone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0uka-9500000000-98c4161d976f3f8ed67a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
41.0052 0.4 363
45.0003 0.3 272
51.0243 0.7 635
67.021 0.4 363
69.0013 0.1 90
77.0403 0.2 181
79.0202 0.6 544
95.0146 1.1 999
101.0384 0.8 726
107.0125 0.3 272
123.0095 0.8 726
124.0175 0.4 363
//
system version 2.2.8-SNAPSHOT