MassBank Record: SM835053



 3,3`-Biphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM835053
RECORD_TITLE: 3,3`-Biphenol; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8350

CH$NAME: 3,3`-Biphenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O2 CH$EXACT_MASS: 186.06808 CH$SMILES: OC1=CC(=CC=C1)C1=CC(O)=CC=C1 CH$IUPAC: InChI=1S/C12H10O2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8,13-14H CH$LINK: CAS 612-76-0 CH$LINK: PUBCHEM CID:69165 CH$LINK: INCHIKEY VZQSBJKDSWXLKX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 62380
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 9.060 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0021 MS$FOCUSED_ION: PRECURSOR_M/Z 185.0608 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$SPLASH: splash10-000i-0900000000-4eace0680de73d9aeeac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0706 C10H9- 1 129.071 -3.15 143.0501 C10H7O- 1 143.0502 -1.12 156.058 C11H8O- 1 156.0581 -0.52 157.0659 C11H9O- 1 157.0659 -0.16 167.0502 C12H7O- 1 167.0502 0.06 183.0452 C12H7O2- 1 183.0452 0.06 184.053 C12H8O2- 1 184.053 0.28 185.0608 C12H9O2- 1 185.0608 -0.17 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 129.0706 7048.6 3 143.0501 11476.9 5 156.058 17404.2 7 157.0659 96353.8 42 167.0502 6037.4 2 183.0452 7003.4 3 184.053 20463.9 9 185.0608 2256143.5 999 //