ACCESSION: MSBNK-BAFG-CSL23111027513
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$SPLASH: splash10-066r-9700000000-813bec9d0704d4b97d10
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  37.0074 9.2 11
  38.0149 9.5 11
  39.0232 108.9 137
  41.0389 196.3 247
  65.0383 26.4 33
  68.0493 106.7 134
  69.0337 791.8 999
  77.0383 23.6 29
  79.0538 19.8 24
  91.054 224.7 283
  93.0569 90.4 114
  96.0801 20 25
  105.07 8.1 10
  106.065 337.1 425
  107.0723 86.9 109
  108.0803 120.8 152
  115.0533 8.9 11
  116.0489 17.8 22
  117.057 18.9 23
  118.0645 18.5 23
  119.0723 13.6 17
  120.0805 14.4 18
  121.0882 103.5 130
  130.0646 15 18
  132.0436 10.8 13
  132.0797 9.1 11
  134.0611 165.2 208
  134.0937 55.7 70
  136.112 233.9 295
  143.0728 19 23
  158.0962 45 56
  162.0907 10.4 13
  204.1387 87.2 110
//