ACCESSION: MSBNK-BAFG-CSL23111027500
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
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$NAME: Crotamiton
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₁₇NO
CH$EXACT_MASS: 203.131
CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC
CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
CH$LINK: CAS 483-63-6
CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.073 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 204.1383
MS$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$SPLASH: splash10-014i-8910000000-5d13e3997884c17b6a30
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0232 53.9 29
  41.0389 138.1 76
  68.0494 239.4 132
  69.0338 1803.9 999
  91.054 182.2 100
  93.0567 41.2 22
  96.0806 95 52
  105.0694 19.3 10
  106.065 230.6 127
  107.0727 108.3 59
  108.0806 285.1 157
  116.049 30.1 16
  119.0739 19.6 10
  121.0882 165.5 91
  130.0641 20.3 11
  134.062 734.8 406
  136.1121 941 521
  143.0725 25.7 14
  158.0962 161.9 89
  162.091 51.4 28
  204.1386 387 214
//