ACCESSION: MSBNK-LCSB-LU139202
RECORD_TITLE: 2-phenylphenate tetrahydrate; LC-ESI-QFT; MS2; CE: 30; 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 1392
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9460
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9457
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-phenylphenate tetrahydrate
CH$NAME: 2-phenylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀O
CH$EXACT_MASS: 170.0732
CH$SMILES: OC1=C(C=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
CH$LINK: CAS 90-43-7
CH$LINK: CHEBI 17043
CH$LINK: KEGG C02499
CH$LINK: PUBCHEM CID:7017
CH$LINK: INCHIKEY LLEMOWNGBBNAJR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13839012

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.023 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1651738.625
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$SPLASH: splash10-00di-0900000000-7f22207002c737bb9aa3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.91
  57.0699 C4H9+ 1 57.0699 0.34
  83.0854 C6H11+ 1 83.0855 -1.17
  115.054 C9H7+ 1 115.0542 -1.61
  128.062 C10H8+ 1 128.0621 -0.17
  129.0698 C10H9+ 1 129.0699 -0.74
  141.0698 C11H9+ 1 141.0699 -0.45
  143.0856 C11H11+ 1 143.0855 0.44
  145.0648 C10H9O+ 1 145.0648 0.32
  152.062 C12H8+ 1 152.0621 -0.03
  153.0699 C12H9+ 1 153.0699 0.29
  170.0725 C12H10O+ 1 170.0726 -0.73
  171.0805 C12H11O+ 1 171.0804 0.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0179 9174.5 6
  57.0699 6644.4 4
  83.0854 4998 3
  115.054 8304.4 5
  128.062 61744.8 42
  129.0698 28640.6 19
  141.0698 3190.4 2
  143.0856 226681.7 154
  145.0648 7538.9 5
  152.062 2888.8 1
  153.0699 79842 54
  170.0725 3347.4 2
  171.0805 1464275.6 999
//