ACCESSION: MSBNK-Athens_Univ-AU269902
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.230 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$FOCUSED_ION: BASE_PEAK 204.1383
MS$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$SPLASH: splash10-0udi-0590000000-d45ede905c409ca8c0b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0879 C8H11N+ 1 121.0886 -6.19
  134.0593 C8H8NO+ 1 134.06 -5.82
  134.0955 C9H12N+ 1 134.0964 -7.25
  135.0622 C7[13]CH8NO+ 1 135.0639 -13.15
  136.1112 C9H14N+ 1 136.1121 -6.48
  137.1144 C8[13]CH14N+ 1 137.116 -11.58
  158.0954 C11H12N+ 1 158.0964 -6.73
  159.0985 C10[13]CH12N+ 1 159.1003 -11.2
  162.0903 C10H12NO+ 1 162.0913 -6.51
  176.106 C11H14NO+ 1 176.107 -5.45
  176.1422 C12H18N+ 1 176.1434 -6.59
  186.1268 C13H16N+ 1 186.1277 -4.93
  204.1377 C13H18NO+ 1 204.1383 -2.94
  205.1408 C12[13]CH18NO+ 1 205.1422 -6.7
  206.1441 C11[13]C2H18NO+ 1 206.1455 -7.14
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.0879 12380 9
  134.0593 231784 183
  134.0955 41512 32
  135.0622 20284 16
  136.1112 350680 277
  137.1144 30860 24
  158.0954 50508 39
  159.0985 7080 5
  162.0903 52004 41
  176.106 24796 19
  176.1422 7408 5
  186.1268 10008 7
  204.1377 1262324 999
  205.1408 148872 117
  206.1441 8340 6
//