ACCESSION: MSBNK-LCSB-LU100051
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 15; 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 3561
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3557
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 24287750.10254
MS$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$SPLASH: splash10-000j-0940000000-e91eb900b19a64799982
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0189 C6H3O- 1 91.0189 -0.59
109.0295 C6H5O2- 1 109.0295 -0.2
135.0088 C7H3O3- 1 135.0088 0.25
153.0194 C7H5O4- 1 153.0193 0.24
159.0449 C10H7O2- 1 159.0452 -1.41
177.0557 C10H9O3- 1 177.0557 0.14
201.0557 C12H9O3- 1 201.0557 0.1
227.035 C13H7O4- 1 227.035 0.15
245.0455 C13H9O5- 1 245.0455 -0.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
91.0189 131899.3 20
109.0295 2707776.5 413
135.0088 6548433 999
153.0194 2140688.5 326
159.0449 9878.8 1
177.0557 13383.4 2
201.0557 63559 9
227.035 46868.4 7
245.0455 6058071 924
//
