ACCESSION: MSBNK-LCSB-LU139203
RECORD_TITLE: 2-phenylphenate tetrahydrate; LC-ESI-QFT; MS2; CE: 45; 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 9456
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1656483
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$SPLASH: splash10-00dl-0900000000-9723c79a4db148760ef4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.44
  55.0542 C4H7+ 1 55.0542 -0.87
  57.0699 C4H9+ 1 57.0699 0.14
  83.0855 C6H11+ 1 83.0855 -0.35
  103.0541 C8H7+ 1 103.0542 -0.75
  115.0542 C9H7+ 1 115.0542 0.05
  127.0541 C10H7+ 1 127.0542 -0.86
  128.062 C10H8+ 1 128.0621 -0.29
  129.0698 C10H9+ 1 129.0699 -0.74
  141.07 C11H9+ 1 141.0699 1.17
  142.0776 C11H10+ 1 142.0777 -0.54
  143.0855 C11H11+ 1 143.0855 0.02
  145.0648 C10H9O+ 1 145.0648 0.22
  152.062 C12H8+ 1 152.0621 -0.43
  153.0699 C12H9+ 1 153.0699 -0.11
  154.0782 C12H10+ 1 154.0777 3.48
  169.0648 C12H9O+ 1 169.0648 0.06
  170.0724 C12H10O+ 1 170.0726 -1
  171.0804 C12H11O+ 1 171.0804 -0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0178 15488.8 25
  55.0542 7745.4 12
  57.0699 17730.8 28
  83.0855 15902.5 25
  103.0541 5035.4 8
  115.0542 28405 45
  127.0541 4247 6
  128.062 275693.7 445
  129.0698 47197.2 76
  141.07 14670.4 23
  142.0776 3460.3 5
  143.0855 312513.6 505
  145.0648 28335.3 45
  152.062 35369.8 57
  153.0699 165642.2 267
  154.0782 2762.7 4
  169.0648 6578.1 10
  170.0724 7904.6 12
  171.0804 617687.6 999
//