ACCESSION: MSBNK-LCSB-LU100056
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 90; 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 3571
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3569
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 29599051.87207
MS$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$SPLASH: splash10-066u-9300000000-6849cc44479122f71550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.024 C5H3- 1 63.024 -0.11
65.0033 C4HO- 1 65.0033 0.29
65.0397 C5H5- 1 65.0397 -0.08
67.0189 C4H3O- 1 67.0189 0.11
69.0346 C4H5O- 1 69.0346 0.25
79.019 C5H3O- 1 79.0189 0.34
81.0347 C5H5O- 1 81.0346 1.22
89.0397 C7H5- 1 89.0397 0.52
91.019 C6H3O- 1 91.0189 0.33
92.9982 C5HO2- 1 92.9982 -0.13
95.0139 C5H3O2- 1 95.0139 0.5
97.0293 C5H5O2- 1 97.0295 -1.96
107.0139 C6H3O2- 1 107.0139 0.35
108.0217 C6H4O2- 1 108.0217 0.07
109.0295 C6H5O2- 1 109.0295 -0.2
115.0555 C9H7- 1 115.0553 1.27
117.0346 C8H5O- 1 117.0346 0.02
123.0089 C6H3O3- 1 123.0088 0.8
124.0166 C6H4O3- 1 124.0166 0.39
130.0423 C9H6O- 1 130.0424 -0.6
131.0503 C9H7O- 1 131.0502 0.71
133.0297 C8H5O2- 1 133.0295 1.62
135.0088 C7H3O3- 1 135.0088 0.36
153.0193 C7H5O4- 1 153.0193 0.04
158.0372 C10H6O2- 1 158.0373 -1.05
159.045 C10H7O2- 1 159.0452 -0.73
161.0245 C9H5O3- 1 161.0244 0.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
63.024 51700.9 21
65.0033 510764.5 211
65.0397 1678030.2 695
67.0189 974237.1 403
69.0346 5933.6 2
79.019 8323.6 3
81.0347 5682.3 2
89.0397 44815.8 18
91.019 2410342.2 999
92.9982 11133.9 4
95.0139 8707 3
97.0293 3203.4 1
107.0139 48521.6 20
108.0217 7154.2 2
109.0295 1899662.9 787
115.0555 19560.2 8
117.0346 18074.8 7
123.0089 8971.4 3
124.0166 8875.7 3
130.0423 31253.6 12
131.0503 21170.4 8
133.0297 16304.2 6
135.0088 66334.8 27
153.0193 14596.2 6
158.0372 25612 10
159.045 25473.4 10
161.0245 24923.7 10
//
