ACCESSION: MSBNK-BAFG-CSL2311096169
RECORD_TITLE: Triclocarban; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Triclocarban
CH$COMPOUND_CLASS: Antimicrobial; Personal_care_product
CH$FORMULA: C₁₃H₉Cl₃N₂O
CH$EXACT_MASS: 313.978
CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
CH$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

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.574 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 314.9853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-002f-9500000000-c1bae2c267d25d4f6dcb
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  64.0335 0.6 24
  65.0417 8.6 356
  66.0499 3.6 149
  72.9859 2.8 116
  74.017 1.8 74
  75.0251 2.2 91
  82.9453 0.4 16
  90.0346 0.8 33
  91.0418 1.7 70
  92.0505 9.2 381
  93.0587 19.1 791
  96.9847 0.8 33
  98.9998 8.4 348
  100.007 5.8 240
  108.9835 1.6 66
  110.9988 1.2 49
  125.0024 1.7 70
  126.0115 1.5 62
  126.0282 0.6 24
  127.0181 24.1 999
  132.9605 3.1 128
//