ACCESSION: MSBNK-CASMI_2016-SM835001
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 POSITIVE
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 9.340 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 187.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0754
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$SPLASH: splash10-000i-0900000000-3252d622aa2b94118ece
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 0.09
  85.0284 C4H5O2+ 1 85.0284 -0.48
  91.0542 C7H7+ 1 91.0542 -0.51
  103.0542 C8H7+ 1 103.0542 -0.25
  105.0335 C7H5O+ 1 105.0335 -0.38
  129.0335 C9H5O+ 1 129.0335 0.35
  131.0854 C10H11+ 1 131.0855 -0.91
  141.0699 C11H9+ 1 141.0699 -0.05
  144.057 C10H8O+ 1 144.057 0.49
  187.0753 C12H11O2+ 1 187.0754 -0.47
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  68.9971 724304.2 1
  85.0284 1847412.6 3
  91.0542 2098347.5 3
  103.0542 2099303.5 4
  105.0335 1831440.4 3
  129.0335 594420.2 1
  131.0854 959690.7 1
  141.0699 756455.8 1
  144.057 731389.6 1
  187.0753 524160224 999
//