ACCESSION: MSBNK-UFZ-UF423053
RECORD_TITLE: Chlorophene; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4230

CH$NAME: Chlorophene
CH$NAME: 2-Benzyl-4-chlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁ClO
CH$EXACT_MASS: 218.0498
CH$SMILES: OC1=CC=C(Cl)C=C1CC1=CC=CC=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
CH$LINK: COMPTOX DTXSID5020154

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.240 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0427
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0426
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 2.2.1

PK$SPLASH: splash10-0159-0790000000-054cd4f01295951633b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0345 C6H5O- 1 93.0346 -0.88
  153.0708 C12H9- 1 153.071 -1.13
  180.0582 C13H8O- 1 180.0581 0.63
  181.0658 C13H9O- 1 181.0659 -0.7
  217.0424 C13H10ClO- 1 217.0426 -0.59
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.0345 4098.2 36
  153.0708 10751.9 94
  180.0582 8076.2 71
  181.0658 70340 618
  217.0424 113559.1 999
//