ACCESSION: MSBNK-CASMI_2016-SM835553
RECORD_TITLE: Hexachlorophene; 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 Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8355

CH$NAME: Hexachlorophene
CH$NAME: Hexachlorophen
CH$NAME: 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₆Cl₆O₂
CH$EXACT_MASS: 403.84990
CH$SMILES: OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
CH$LINK: CAS 70-30-4
CH$LINK: CHEBI 5693
CH$LINK: KEGG C08039
CH$LINK: PUBCHEM CID:3598
CH$LINK: INCHIKEY ACGUYXCXAPNIKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3472
CH$LINK: COMPTOX DTXSID6020690

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 NEGATIVE
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 14.274 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0021
MS$FOCUSED_ION: PRECURSOR_M/Z 402.8426
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$SPLASH: splash10-0udl-0902800000-eab954bdd46ef95ea0e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.9615 C5H3Cl2- 1 132.9617 -1.37
  158.941 C6HCl2O- 1 158.941 -0.15
  194.9176 C6H2Cl3O- 1 194.9177 -0.23
  252.9344 C7H4Cl3N2O2- 2 252.9344 0.25
  266.9179 C12H2Cl3O- 1 266.9177 0.97
  302.8943 C12H3Cl4O- 1 302.8943 -0.14
  330.8891 C13H3Cl4O2- 1 330.8893 -0.52
  366.8657 C13H4Cl5O2- 1 366.8659 -0.55
  402.8425 C13H5Cl6O2- 1 402.8426 -0.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  132.9615 7263 2
  158.941 388689.5 124
  194.9176 3099587 995
  252.9344 3419 1
  266.9179 11851.7 3
  302.8943 212510.3 68
  330.8891 21304.4 6
  366.8657 858021.4 275
  402.8425 3110767.2 999
//