MassBank Record: LU131754

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2,3,4-Trihydroxbenzophenone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

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

ACCESSION: LU131754
RECORD_TITLE: 2,3,4-Trihydroxbenzophenone; LC-ESI-QFT; MS2; CE: 60; 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 3744
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3742

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 36086136.44434
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$SPLASH: splash10-0006-9200000000-0a892560222fbc3f1913
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.63
  65.0033 C4HO- 1 65.0033 -0.06
  65.0397 C5H5- 1 65.0397 0.27
  67.0189 C4H3O- 1 67.0189 -0.42
  89.0397 C7H5- 1 89.0397 0.1
  91.019 C6H3O- 1 91.0189 0.19
  93.0346 C6H5O- 1 93.0346 -0.36
  107.0138 C6H3O2- 1 107.0139 -0.31
  108.0217 C6H4O2- 1 108.0217 0.57
  109.0295 C6H5O2- 1 109.0295 -0.25
  115.0558 C9H7- 1 115.0553 4.13
  117.0346 C8H5O- 1 117.0346 0.15
  135.0088 C7H3O3- 1 135.0088 0.24
  137.0246 C7H5O3- 1 137.0244 1.18
  141.0709 C11H9- 1 141.071 -0.45
  143.0502 C10H7O- 1 143.0502 -0.01
  145.0297 C9H5O2- 1 145.0295 1.57
  153.0194 C7H5O4- 1 153.0193 0.15
  156.0583 C11H8O- 1 156.0581 1.49
  157.0657 C11H9O- 1 157.0659 -1.23
  158.037 C10H6O2- 1 158.0373 -2.22
  159.0449 C10H7O2- 1 159.0452 -1.9
  183.0452 C12H7O2- 1 183.0452 0.07
  184.053 C12H8O2- 1 184.053 0.33
  185.0607 C12H9O2- 1 185.0608 -0.4
  187.0399 C11H7O3- 1 187.0401 -0.66
  229.0506 C13H9O4- 1 229.0506 -0.3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63.024 13611.7 1
  65.0033 160411.3 20
  65.0397 75388 9
  67.0189 45097.4 5
  89.0397 13379 1
  91.019 7645727 999
  93.0346 6860058 896
  107.0138 49285.2 6
  108.0217 15608.1 2
  109.0295 267869.1 35
  115.0558 8977 1
  117.0346 345353.3 45
  135.0088 2564248.8 335
  137.0246 14333.6 1
  141.0709 18091.6 2
  143.0502 92127.4 12
  145.0297 30479.8 3
  153.0194 582131 76
  156.0583 52526.5 6
  157.0657 49944.4 6
  158.037 9767.9 1
  159.0449 35513.2 4
  183.0452 36864.7 4
  184.053 81562.6 10
  185.0607 272567 35
  187.0399 52401.6 6
  229.0506 186842.5 24
//