ACCESSION: MSBNK-LCSB-LU100052
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1000
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3569
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3564
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,2',4,4'-Tetrahydroxybenzophenone
CH$NAME: bis(2,4-dihydroxyphenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀O₅
CH$EXACT_MASS: 246.0528
CH$SMILES: OC1=CC(O)=C(C=C1)C(=O)C1=CC=C(O)C=C1O
CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
CH$LINK: CAS 131-55-5
CH$LINK: PUBCHEM CID:8571
CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8253

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.968 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 245.0455
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30029201.64111
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$SPLASH: splash10-052r-0900000000-cd7a9a80b539d063040c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.17
  65.0396 C5H5- 1 65.0397 -0.43
  67.019 C4H3O- 1 67.0189 0.23
  91.019 C6H3O- 1 91.0189 0.25
  109.0295 C6H5O2- 1 109.0295 -0.41
  135.0088 C7H3O3- 1 135.0088 0.02
  153.0193 C7H5O4- 1 153.0193 -0.06
  157.0659 C11H9O- 1 157.0659 0.03
  159.045 C10H7O2- 1 159.0452 -0.83
  177.0556 C10H9O3- 1 177.0557 -0.46
  201.0557 C12H9O3- 1 201.0557 0.02
  227.035 C13H7O4- 1 227.035 0.28
  245.0455 C13H9O5- 1 245.0455 -0.31
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0033 14310.6 1
  65.0396 56449.2 6
  67.019 17592.5 2
  91.019 667575.4 78
  109.0295 6803034.5 803
  135.0088 8453624 999
  153.0193 2950761.5 348
  157.0659 37809.7 4
  159.045 71715.9 8
  177.0556 48896.4 5
  201.0557 205721.5 24
  227.035 59126.1 6
  245.0455 1297159.8 153
//