ACCESSION: MSBNK-LCSB-LU100054
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 60; 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 3550
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3546
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 31858879.90918
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$SPLASH: splash10-0a4l-5900000000-e78c887b9bad5bc5fd7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 0.37
  65.0033 C4HO- 1 65.0033 -0.06
  65.0397 C5H5- 1 65.0397 0.27
  67.019 C4H3O- 1 67.0189 0.34
  89.0397 C7H5- 1 89.0397 0.52
  91.019 C6H3O- 1 91.0189 0.5
  107.0139 C6H3O2- 1 107.0139 0.85
  108.0216 C6H4O2- 1 108.0217 -0.56
  109.0295 C6H5O2- 1 109.0295 -0.27
  115.0552 C9H7- 1 115.0553 -0.72
  117.0347 C8H5O- 1 117.0346 0.94
  123.0088 C6H3O3- 1 123.0088 0.3
  128.0633 C10H8- 1 128.0631 1.41
  129.0712 C10H9- 1 129.071 1.55
  130.0425 C9H6O- 1 130.0424 0.69
  131.0502 C9H7O- 1 131.0502 -0.45
  133.0296 C8H5O2- 1 133.0295 0.7
  133.066 C9H9O- 1 133.0659 0.76
  135.0088 C7H3O3- 1 135.0088 0.36
  153.0194 C7H5O4- 1 153.0193 0.24
  156.0581 C11H8O- 1 156.0581 0.11
  157.0657 C11H9O- 1 157.0659 -1.04
  158.0372 C10H6O2- 1 158.0373 -0.86
  159.0451 C10H7O2- 1 159.0452 -0.06
  161.0244 C9H5O3- 1 161.0244 -0.25
  173.0607 C11H9O2- 1 173.0608 -0.77
  177.0556 C10H9O3- 1 177.0557 -0.46
  183.0453 C12H7O2- 1 183.0452 0.62
  201.0557 C12H9O3- 1 201.0557 0.02
  227.0349 C13H7O4- 1 227.035 -0.46
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  63.024 11975.5 1
  65.0033 88485.2 12
  65.0397 1100456.1 149
  67.019 410917.5 55
  89.0397 67725.7 9
  91.019 4822773 654
  107.0139 30918.8 4
  108.0216 12030.9 1
  109.0295 7363026 999
  115.0552 34387.5 4
  117.0347 9656.5 1
  123.0088 16199.6 2
  128.0633 18720.5 2
  129.0712 20713.3 2
  130.0425 12744.8 1
  131.0502 44571.5 6
  133.0296 29395.1 3
  133.066 17174.6 2
  135.0088 1620241.9 219
  153.0194 408710.9 55
  156.0581 25915.4 3
  157.0657 46693.8 6
  158.0372 32702.3 4
  159.0451 245181.5 33
  161.0244 47045 6
  173.0607 11966.7 1
  177.0556 39109.5 5
  183.0453 13350.9 1
  201.0557 31469.4 4
  227.0349 26741.9 3
//