MassBank Record: MSBNK-BAFG-CSL2311095103
ACCESSION: MSBNK-BAFG-CSL2311095103
RECORD_TITLE: 2,4-Dihydroxybenzophenone; 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$NAME: 2,4-Dihydroxybenzophenone
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C13H10O3
CH$EXACT_MASS: 214.063
CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
CH$LINK: CAS
131-56-6
CH$LINK: INCHIKEY
ZXDDPOHVAMWLBH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 10.97 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0703
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: splash10-003r-9100000000-fe0205bc72f89cc73115
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
51.0288 5.7 116
53.0444 11.1 227
69.0013 14.3 293
77.0416 44.4 910
78.0458 1.3 26
81.0362 48.7 999
89.0406 0.5 10
105.0342 3.1 63
108.02 0.6 12
109.0273 2.6 53
115.0541 4.2 86
137.0234 10.5 215
139.0552 0.7 14
//