ACCESSION: MSBNK-Waters-WA002354
RECORD_TITLE: Triclocarban; LC-ESI-Q; MS; NEG; 30 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 30 V

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

PK$SPLASH: splash10-03di-0409000000-4cf63ae8940aa8ddef7e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  126 24 24
  160 999 999
  161 67 67
  162 623 623
  163 51 51
  164 102 102
  213 35 35
  313 987 987
  314 141 141
  315 987 987
  316 145 145
  317 321 321
  318 47 47
  319 39 39
  325 12 12
  349 47 47
  351 59 59
  353 39 39
  359 270 270
  360 39 39
  361 270 270
  362 39 39
  363 82 82
  364 16 16
  365 12 12
//