ACCESSION: MSBNK-BAFG-CSL2311091411
RECORD_TITLE: 2,3,4-Trihydroxybenzophenone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05fr-1900000000-e1468a1138ac9ca249e7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0259 0.6 122
  67.0204 0.6 122
  79.0177 0.5 101
  95.014 1 203
  101.0391 0.6 122
  107.0139 2.7 550
  123.0085 4.9 999
  124.0168 2.6 530
  124.0378 0.3 61
  127.055 0.8 163
  129.0704 0.5 101
  141.0709 1.3 265
  143.0468 0.4 81
  145.0637 0.4 81
  151.0039 2.8 570
  155.0516 1.1 224
  157.0637 0.3 61
  171.0537 0.3 61
  185.0606 0.6 122
  199.0415 0.3 61
  229.0464 1 203
//