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MassBank Record: WA002352

Triclocarban; LC-ESI-Q; MS; NEG; 60 V, 90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002352
RECORD_TITLE: Triclocarban; LC-ESI-Q; MS; NEG; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Triclocarban
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H9Cl3N2O
CH$EXACT_MASS: 313.97805
CH$SMILES: Clc(c2)ccc(c2)NC(=O)Nc(c1)cc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
CH$LINK: CAS 101-20-2
CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4026214

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 20.630 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0900000000-fd138f792ce102aeabe0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  119 12 12
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  126 650 650
  127 43 43
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  163 39 39
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  313 16 16
  315 16 16
  325 43 43
  353 24 24
//

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