ACCESSION: MSBNK-LCSB-LU060655
RECORD_TITLE: Clorophene; LC-ESI-QFT; MS2; CE: 75; 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 606
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 5273
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5268
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Clorophene
CH$NAME: 2-benzyl-4-chlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁ClO
CH$EXACT_MASS: 218.0498
CH$SMILES: OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
CH$LINK: CAS 120-32-1
CH$LINK: KEGG D03564
CH$LINK: PUBCHEM CID:8425
CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8118

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18.870 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0426
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42498523.03125
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$SPLASH: splash10-0udi-0920000000-04f74c0455e58197472e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0189 C5H3O- 1 79.0189 -0.3
  93.0345 C6H5O- 1 93.0346 -0.46
  101.0397 C8H5- 1 101.0397 0.06
  127.0556 C10H7- 1 127.0553 1.78
  131.0502 C9H7O- 1 131.0502 -0.37
  140.0036 C7H5ClO- 1 140.0034 0.99
  151.0554 C12H7- 1 151.0553 0.81
  152.0631 C12H8- 1 152.0631 -0.18
  153.0711 C12H9- 1 153.071 0.73
  169.0654 C12H9O- 1 169.0659 -2.72
  180.058 C13H8O- 1 180.0581 -0.08
  181.0661 C13H9O- 1 181.0659 1.12
  217.0425 C13H10ClO- 1 217.0426 -0.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0189 15285.8 67
  93.0345 5025.8 22
  101.0397 225428.2 999
  127.0556 16891.5 74
  131.0502 15019.5 66
  140.0036 10346.5 45
  151.0554 15954.4 70
  152.0631 81406.8 360
  153.0711 49391.4 218
  169.0654 5885.7 26
  180.058 44729.5 198
  181.0661 14886.4 65
  217.0425 159670.3 707
//