ACCESSION: MSBNK-CASMI_2016-SM833151
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8331
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$EXACT_MASS: 246.05282
CH$SMILES: OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1
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$LINK: CHEMSPIDER
8253
CH$LINK: COMPTOX
DTXSID5041306
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.846 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 245.0454
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000j-0950000000-24d74787355c294d52a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0705 C10H9- 1 129.071 -3.86
131.05 C9H7O- 1 131.0502 -1.6
135.0086 C7H3O3- 1 135.0088 -1.1
153.0193 C7H5O4- 1 153.0193 -0.35
156.0578 C11H8O- 1 156.0581 -1.79
157.0659 C11H9O- 1 157.0659 0.03
158.0373 C10H6O2- 1 158.0373 -0.14
159.0451 C10H7O2- 1 159.0452 -0.27
167.0349 C8H7O4- 1 167.035 -0.32
177.0557 C10H9O3- 1 177.0557 -0.14
201.0556 C12H9O3- 1 201.0557 -0.38
227.0347 C13H7O4- 1 227.035 -1.02
245.0455 C13H9O5- 1 245.0455 -0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
129.0705 19205.1 1
131.05 19720.1 1
135.0086 14295693 999
153.0193 4226572.5 295
156.0578 69700 4
157.0659 129988.1 9
158.0373 44555.6 3
159.0451 336027.1 23
167.0349 398749.9 27
177.0557 111726.7 7
201.0556 363125.4 25
227.0347 175998.6 12
245.0455 10558904 737
//
