ACCESSION: MSBNK-BAFG-CSL23111027505
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-000i-9000000000-ffb81f2f4e64141a97f5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  35.9997 5.9 21
  37.0074 39.5 142
  38.0152 34.6 124
  39.0233 277.3 999
  41.0388 83.7 301
  50.0151 4.2 15
  51.0229 21.4 77
  62.0146 3.4 12
  63.0227 13.2 47
  65.0385 60.8 219
  66.0463 17.2 61
  69.0332 13.1 47
  77.0384 106.8 384
  78.0334 3 10
  78.0459 6.5 23
  79.0536 22.7 81
  89.0383 19.9 71
  90.0459 5.2 18
  91.0538 29.5 106
  92.0492 9.6 34
  93.057 36 129
  106.0646 60.2 216
  115.053 8.2 29
  117.0572 3.8 13
  130.0652 3.7 13
//