ACCESSION: MSBNK-BAFG-CSL23111027501
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-066u-9600000000-4955c1554d571d888589
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.007 9.3 11
  38.0149 8.1 10
  39.0233 106.1 131
  41.0389 229.7 285
  65.0383 22.7 28
  68.0492 105.7 131
  69.0337 804.7 999
  77.038 22.4 27
  79.0538 23.2 28
  91.0539 263.3 326
  93.057 98.7 122
  105.0681 8.8 10
  106.0651 365.1 453
  107.0728 115.1 142
  108.0807 120 148
  116.0492 25.5 31
  117.0579 20.9 25
  118.0644 17.4 21
  119.072 18.8 23
  120.0805 11.4 14
  121.088 118.1 146
  130.0649 16.8 20
  132.0434 14.7 18
  132.0801 8.9 11
  134.0605 68.7 85
  134.0955 73.4 91
  136.1117 102.3 127
  143.0724 24.8 30
  146.0597 8.7 10
  158.0954 21.8 27
//