ACCESSION: MSBNK-BAFG-CSL23111027504
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000l-9100000000-530132ea2204369f8eb6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  35.9995 4.5 13
  37.0075 36.7 107
  38.0151 30 88
  39.0234 340 999
  41.039 193.1 567
  51.0228 15.3 44
  63.0227 10.8 31
  65.0386 96.9 284
  66.0462 18.6 54
  68.0494 8 23
  69.0332 48.9 143
  77.0382 120.9 355
  78.0334 3.9 11
  78.0462 7.9 23
  79.054 39.5 116
  89.0382 23.5 69
  90.0456 6.2 18
  91.0538 79.9 234
  92.0493 10.1 29
  93.057 91.6 269
  103.0532 4.5 13
  104.0501 4.1 12
  106.0649 186.9 549
  107.0726 4.5 13
  115.0534 16.1 47
  117.0563 8.2 24
  118.065 9.1 26
  120.0802 3.6 10
  130.0636 7.7 22
//