ACCESSION: MSBNK-LCSB-LU100053
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 45; 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 3558
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3554
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 31319541.4585
MS$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$SPLASH: splash10-0a4r-2900000000-1f64aa2993220257a8e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0031 C4HO- 1 65.0033 -3
65.0397 C5H5- 1 65.0397 -0.2
67.0189 C4H3O- 1 67.0189 -0.34
89.0397 C7H5- 1 89.0397 0.01
91.0189 C6H3O- 1 91.0189 0.08
107.0139 C6H3O2- 1 107.0139 0.14
108.0217 C6H4O2- 1 108.0217 0
109.0294 C6H5O2- 1 109.0295 -0.69
115.0553 C9H7- 1 115.0553 -0.39
129.0709 C10H9- 1 129.071 -0.34
131.0502 C9H7O- 1 131.0502 -0.22
133.0295 C8H5O2- 1 133.0295 -0.1
133.0658 C9H9O- 1 133.0659 -0.51
135.0088 C7H3O3- 1 135.0088 -0.09
153.0193 C7H5O4- 1 153.0193 -0.16
156.0581 C11H8O- 1 156.0581 0.01
157.0659 C11H9O- 1 157.0659 -0.16
158.0373 C10H6O2- 1 158.0373 -0.28
159.0451 C10H7O2- 1 159.0452 -0.25
161.0244 C9H5O3- 1 161.0244 0.13
173.0607 C11H9O2- 1 173.0608 -0.69
177.0557 C10H9O3- 1 177.0557 -0.2
183.0448 C12H7O2- 1 183.0452 -1.88
201.0558 C12H9O3- 1 201.0557 0.33
227.0353 C13H7O4- 1 227.035 1.43
245.0457 C13H9O5- 1 245.0455 0.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0031 24822.7 2
65.0397 349524.7 40
67.0189 111433.1 12
89.0397 34988.2 4
91.0189 2953711.2 339
107.0139 12453.5 1
108.0217 8994.8 1
109.0294 8694447 999
115.0553 14962.7 1
129.0709 21093.2 2
131.0502 15037 1
133.0295 15166.1 1
133.0658 11206.1 1
135.0088 4561717.5 524
153.0193 1400782 160
156.0581 24496.1 2
157.0659 103602.2 11
158.0373 14046.2 1
159.0451 275013 31
161.0244 29097.5 3
173.0607 15495.9 1
177.0557 64727.6 7
183.0448 14095.5 1
201.0558 160047.4 18
227.0353 42385.4 4
245.0457 33868.6 3
//
