ACCESSION: MSBNK-Waters-WA002353
RECORD_TITLE: Triclocarban; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-03di-0901000000-6e929e84238a8346db7a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  126 141 141
  127 12 12
  128 43 43
  160 999 999
  161 67 67
  162 642 642
  163 55 55
  164 98 98
  169 12 12
  213 16 16
  313 172 172
  314 24 24
  315 172 172
  316 24 24
  317 59 59
//