ACCESSION: MSBNK-Athens_Univ-AU269906
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2699

CH$NAME: Crotamiton
CH$NAME: (E)-N-ethyl-N-(2-methylphenyl)but-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇NO
CH$EXACT_MASS: 203.1310142
CH$SMILES: CCN(C(=O)\C=C\C)C1=CC=CC=C1C
CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+
CH$LINK: CAS 483-63-6
CH$LINK: CHEBI 31439
CH$LINK: KEGG D01381
CH$LINK: PUBCHEM CID:688020
CH$LINK: INCHIKEY DNTGGZPQPQTDQF-XBXARRHUSA-N
CH$LINK: CHEMSPIDER 599515

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.1-27.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.243 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 204.1384
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0gb9-9450000000-0794f36c5349465be376
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0491 C4H6N+ 1 68.0495 -6.23
  69.0332 C4H5O+ 1 69.0335 -4.53
  70.0365 C3[13]CH5O+ 1 70.0374 -13.46
  91.0546 C7H7+ 1 91.0542 4.2
  96.0813 C6H10N+ 1 96.0808 5.36
  97.0646 C6H9O+ 1 97.0648 -1.55
  97.0843 C5[13]CH10N+ 1 97.0847 -3.56
  106.066 C7H8N+ 1 106.0651 8.4
  107.0737 C7H9N+ 1 107.073 7.19
  108.0822 C7H10N+ 1 108.0808 12.74
  109.0661 C7H9O+ 1 109.0648 12.08
  121.0888 C8H11N+ 1 121.0886 1.36
  134.0598 C8H8NO+ 1 134.06 -1.48
  134.096 C9H12N+ 1 134.0964 -3.02
  135.0626 C7[13]CH8NO+ 1 135.0639 -9.65
  136.1117 C9H14N+ 1 136.1121 -2.49
  137.115 C8[13]CH14N+ 1 137.116 -7.13
  158.0955 C11H12N+ 1 158.0964 -5.8
  162.0904 C10H12NO+ 1 162.0913 -5.82
  176.1058 C11H14NO+ 1 176.107 -6.94
  186.1265 C13H16N+ 1 186.1277 -6.34
  204.138 C13H18NO+ 1 204.1383 -1.55
  205.1414 C12[13]CH18NO+ 1 205.1422 -3.83
  206.1434 C11[13]C2H18NO+ 1 206.1455 -10.2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  68.0491 130008 136
  69.0332 949524 999
  70.0365 31888 33
  91.0546 26024 27
  96.0813 80216 84
  97.0646 6604 6
  97.0843 5356 5
  106.066 26788 28
  107.0737 16968 17
  108.0822 51372 54
  109.0661 5248 5
  121.0888 21836 22
  134.0598 149100 156
  134.096 32780 34
  135.0626 10220 10
  136.1117 237940 250
  137.115 17196 18
  158.0955 42076 44
  162.0904 35692 37
  176.1058 16976 17
  186.1265 6796 7
  204.138 675904 711
  205.1414 93120 97
  206.1434 5732 6
//