MassBank Record: LU131751

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2,3,4-Trihydroxbenzophenone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU131751
RECORD_TITLE: 2,3,4-Trihydroxbenzophenone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1317
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3761
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3759

CH$NAME: 2,3,4-Trihydroxbenzophenone
CH$NAME: 2,3,4-Trihydroxybenzophenone
CH$NAME: phenyl-(2,3,4-trihydroxyphenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H10O4
CH$EXACT_MASS: 230.0579
CH$SMILES: OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1O
CH$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: PUBCHEM CID:70837
CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64001

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.346 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 229.0505
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36777056.17871
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-004i-1590000000-5c4f3b4d556217ca3a20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0189 C6H3O- 1 91.0189 -0.65
  93.0346 C6H5O- 1 93.0346 -0.28
  109.0294 C6H5O2- 1 109.0295 -0.74
  135.0088 C7H3O3- 1 135.0088 0.01
  153.0193 C7H5O4- 1 153.0193 0.05
  185.0607 C12H9O2- 1 185.0608 -0.49
  229.0505 C13H9O4- 1 229.0506 -0.76
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0189 246542.2 20
  93.0346 1796461.2 150
  109.0294 88244.9 7
  135.0088 5738338 481
  153.0193 1734837.1 145
  185.0607 78244.4 6
  229.0505 11917328 999
//