ACCESSION: MSBNK-Waters-WA002355
RECORD_TITLE: Triclocarban; LC-ESI-Q; MS; NEG; 15 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 15 V

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

PK$SPLASH: splash10-03di-0009000000-df7b4e51b6afecd36abf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  313 693 693
  314 94 94
  315 662 662
  316 98 98
  317 204 204
  318 31 31
  319 24 24
  349 20 20
  351 24 24
  353 27 27
  359 979 979
  360 145 145
  361 999 999
  362 153 153
  363 325 325
  364 51 51
  365 35 35
//