ACCESSION: MSBNK-BAFG-CSL2311094356
RECORD_TITLE: 2,2`-Dihydroxy-4,4`-dimethoxybenzophenone; LC-ESI-QTOF; MS2; 70 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$NAME: 2,2`-Dihydroxy-4,4`-dimethoxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C₁₅H₁₄O₅
CH$EXACT_MASS: 274.0841
CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O
CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3
CH$LINK: CAS 131-54-4
CH$LINK: INCHIKEY SODJJEXAWOSSON-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 12.683 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 275.0914
MS$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$SPLASH: splash10-0ku2-9400000000-7d0e0ef710ed90736b36
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  52.0364 9.7 320
  53.0063 0.5 16
  55.0226 1.5 49
  65.0425 16.7 552
  67.0562 3.9 129
  68.9994 4.8 158
  77.0399 1.2 39
  79.0187 0.9 29
  80.0276 16.9 559
  89.0413 0.4 13
  93.0342 1.5 49
  95.0499 30.2 999
  108.0197 23.1 764
  115.0534 3.4 112
  123.0444 1.9 62
  126.0464 0.7 23
  127.0536 1.3 43
  136.0154 0.9 29
  139.0511 0.5 16
  151.0385 11.9 393
  171.0453 0.6 19
//