ACCESSION: MSBNK-LCSB-LU100055
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 75; 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 3562
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3559
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 34075417.83984
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$SPLASH: splash10-0aou-9600000000-36f3e4ec523b0fb744c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0239 C5H3- 1 63.024 -1.26
  65.0033 C4HO- 1 65.0033 0.17
  65.0397 C5H5- 1 65.0397 -0.32
  67.0189 C4H3O- 1 67.0189 0
  69.0346 C4H5O- 1 69.0346 0.58
  79.0189 C5H3O- 1 79.0189 -0.81
  81.0345 C5H5O- 1 81.0346 -1.13
  89.0397 C7H5- 1 89.0397 0.27
  91.019 C6H3O- 1 91.0189 0.16
  92.9981 C5HO2- 1 92.9982 -1.11
  95.014 C5H3O2- 1 95.0139 1.38
  97.0293 C5H5O2- 1 97.0295 -1.72
  107.014 C6H3O2- 1 107.0139 1.06
  108.0218 C6H4O2- 1 108.0217 1.06
  109.0295 C6H5O2- 1 109.0295 -0.48
  115.0553 C9H7- 1 115.0553 -0.39
  117.0347 C8H5O- 1 117.0346 0.94
  123.0088 C6H3O3- 1 123.0088 0.12
  124.0168 C6H4O3- 1 124.0166 2.05
  128.0633 C10H8- 1 128.0631 1.41
  129.0711 C10H9- 1 129.071 1.07
  130.0422 C9H6O- 1 130.0424 -1.42
  131.0503 C9H7O- 1 131.0502 0.59
  133.0296 C8H5O2- 1 133.0295 1.05
  133.0661 C9H9O- 1 133.0659 1.33
  135.0088 C7H3O3- 1 135.0088 -0.09
  153.0194 C7H5O4- 1 153.0193 0.14
  156.0582 C11H8O- 1 156.0581 0.89
  157.066 C11H9O- 1 157.0659 0.81
  158.0373 C10H6O2- 1 158.0373 -0.28
  159.0451 C10H7O2- 1 159.0452 -0.06
  161.0245 C9H5O3- 1 161.0244 0.51
  173.0611 C11H9O2- 1 173.0608 1.96
  177.0558 C10H9O3- 1 177.0557 0.75
  227.0351 C13H7O4- 1 227.035 0.69
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.0239 25198.4 5
  65.0033 281048.5 60
  65.0397 1845174.5 396
  67.0189 877039.8 188
  69.0346 4753.9 1
  79.0189 5908.2 1
  81.0345 6866.5 1
  89.0397 52246 11
  91.019 4382032.5 941
  92.9981 5260.5 1
  95.014 7485.5 1
  97.0293 5216.1 1
  107.014 59567.3 12
  108.0218 10319.3 2
  109.0295 4647650.5 999
  115.0553 44283.7 9
  117.0347 21711.7 4
  123.0088 11398 2
  124.0168 10157.5 2
  128.0633 12574.4 2
  129.0711 6987.2 1
  130.0422 27064.2 5
  131.0503 46088.8 9
  133.0296 28300.1 6
  133.0661 13765.2 2
  135.0088 391421.2 84
  153.0194 78126.6 16
  156.0582 12949.1 2
  157.066 9203.3 1
  158.0373 44820.5 9
  159.0451 91990.4 19
  161.0245 47948.1 10
  173.0611 5695.5 1
  177.0558 12495 2
  227.0351 6982.4 1
//