MassBank Record: LU131755

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2,3,4-Trihydroxbenzophenone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

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

ACCESSION: LU131755
RECORD_TITLE: 2,3,4-Trihydroxbenzophenone; LC-ESI-QFT; MS2; CE: 75; 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 3734
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3730

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 37026456.76563
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$SPLASH: splash10-0006-9100000000-2fd0c86897443942d8e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.51
  65.0033 C4HO- 1 65.0033 0.06
  65.0397 C5H5- 1 65.0397 -0.31
  67.0189 C4H3O- 1 67.0189 -0.19
  69.0347 C4H5O- 1 69.0346 1.2
  79.0188 C5H3O- 1 79.0189 -1.34
  89.0398 C7H5- 1 89.0397 1.04
  91.019 C6H3O- 1 91.0189 0.28
  93.0345 C6H5O- 1 93.0346 -0.45
  97.0296 C5H5O2- 1 97.0295 1.12
  107.0138 C6H3O2- 1 107.0139 -0.24
  108.0216 C6H4O2- 1 108.0217 -0.91
  109.0294 C6H5O2- 1 109.0295 -0.74
  115.0553 C9H7- 1 115.0553 0.02
  117.0346 C8H5O- 1 117.0346 -0.05
  135.0088 C7H3O3- 1 135.0088 0.13
  143.0502 C10H7O- 1 143.0502 -0.01
  145.0297 C9H5O2- 1 145.0295 1.26
  153.0193 C7H5O4- 1 153.0193 0.05
  156.0581 C11H8O- 1 156.0581 0.21
  157.0657 C11H9O- 1 157.0659 -0.94
  158.0372 C10H6O2- 1 158.0373 -0.87
  159.0452 C10H7O2- 1 159.0452 0.31
  183.0452 C12H7O2- 1 183.0452 0.49
  184.0529 C12H8O2- 1 184.053 -0.33
  185.0607 C12H9O2- 1 185.0608 -0.57
  187.0401 C11H7O3- 1 187.0401 0.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63.024 37421.1 4
  65.0033 532264.4 69
  65.0397 153046.6 20
  67.0189 85252 11
  69.0347 10045.6 1
  79.0188 12223.2 1
  89.0398 21093.1 2
  91.019 7060969 925
  93.0345 7623472 999
  97.0296 9410.4 1
  107.0138 99905 13
  108.0216 17196.6 2
  109.0294 97793.2 12
  115.0553 15221.5 1
  117.0346 351999.5 46
  135.0088 726071.6 95
  143.0502 77419 10
  145.0297 39736.6 5
  153.0193 154484.1 20
  156.0581 48262.9 6
  157.0657 17147.8 2
  158.0372 15014.8 1
  159.0452 25793.4 3
  183.0452 32407.4 4
  184.0529 34148 4
  185.0607 39992.4 5
  187.0401 12738.9 1
//