ACCESSION: MSBNK-LCSB-LU139201
RECORD_TITLE: 2-phenylphenate tetrahydrate; LC-ESI-QFT; MS2; CE: 15; 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 9464
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9459
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 1926146.015625
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$SPLASH: splash10-00di-0900000000-219245b8b29d73279657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.36
  57.0699 C4H9+ 1 57.0699 -0.33
  83.0855 C6H11+ 1 83.0855 0.21
  103.0539 C8H7+ 1 103.0542 -3.34
  115.0542 C9H7+ 1 115.0542 0.12
  127.0542 C10H7+ 1 127.0542 0.16
  128.0621 C10H8+ 1 128.0621 0.07
  129.07 C10H9+ 1 129.0699 0.68
  141.0696 C11H9+ 1 141.0699 -1.86
  143.0856 C11H11+ 1 143.0855 0.55
  145.0649 C10H9O+ 1 145.0648 0.43
  152.0619 C12H8+ 1 152.0621 -1.03
  153.0699 C12H9+ 1 153.0699 0.19
  169.0649 C12H9O+ 1 169.0648 0.69
  170.0734 C12H10O+ 1 170.0726 4.65
  171.0805 C12H11O+ 1 171.0804 0.27
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0179 11128.9 6
  57.0699 9547.5 5
  83.0855 3620 1
  103.0539 2234.5 1
  115.0542 11935.7 6
  127.0542 2628 1
  128.0621 71067.2 38
  129.07 29929.3 16
  141.0696 4285.6 2
  143.0856 266686.3 145
  145.0649 8682.1 4
  152.0619 4563.8 2
  153.0699 88067 48
  169.0649 3848.7 2
  170.0734 3099.2 1
  171.0805 1830649.8 999
//