ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX DTXSID3071432

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 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
//