ACCESSION: MSBNK-BAFG-CSL2311107277
RECORD_TITLE: 2,2`-Dihydroxy-4-methoxybenzophenone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-9200000000-8d29b6a8924bd6d0b1c5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0283 1.2 94
  53.0061 0.8 62
  65.0423 12.7 999
  69.0013 1.1 86
  77.0416 0.9 70
  78.0478 0.4 31
  80.0282 0.9 70
  89.0387 0.5 39
  93.0353 0.5 39
  95.0502 0.4 31
  102.0476 1.3 102
  108.0222 1 78
  115.0526 0.6 47
  121.0277 0.5 39
  126.0458 0.4 31
  128.0646 0.5 39
  139.0541 0.6 47
//