MassBank Record: MSBNK-BAFG-CSL2311107278
ACCESSION: MSBNK-BAFG-CSL2311107278
RECORD_TITLE: 2,2`-Dihydroxy-4-methoxybenzophenone; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: 2,2`-Dihydroxy-4-methoxybenzophenone
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C14H12O4
CH$EXACT_MASS: 244.0736
CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O
CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
CH$LINK: CAS
131-53-3
CH$LINK: INCHIKEY
MEZZCSHVIGVWFI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 11.753 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0808
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: splash10-014i-9300000000-70d5904d2376c341fcfd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
51.0286 0.4 11
65.0427 33.9 999
67.057 0.5 14
68.9985 0.8 23
77.0394 0.6 17
79.0212 0.4 11
80.0272 2.1 61
93.0342 5.3 156
95.0492 3 88
102.046 1.1 32
108.0203 4 117
115.0525 0.7 20
121.028 6.2 182
127.0521 0.5 14
127.0578 0.6 17
128.0606 1.4 41
139.0537 1 29
151.0407 0.7 20
//