MassBank Record: MSBNK-Waters-WA002352
ACCESSION: MSBNK-Waters-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
124 110 110
126 650 650
127 43 43
128 196 196
129 12 12
160 999 999
161 67 67
162 654 654
163 39 39
164 106 106
169 12 12
313 16 16
315 16 16
325 43 43
353 24 24
//