ACCESSION: MSBNK-Athens_Univ-AU269901
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.247 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$FOCUSED_ION: BASE_PEAK 204.138
MS$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$SPLASH: splash10-0udi-0090000000-4ed28b12af1e40513216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0592 C8H8NO+ 1 134.06 -6.53
  136.1111 C9H14N+ 1 136.1121 -7.53
  162.0901 C10H12NO+ 1 162.0913 -7.6
  204.1386 C13H18NO+ 1 204.1383 1.61
  206.144 C11[13]C2H18NO+ 1 206.1455 -7.59
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  134.0592 25832 10
  136.1111 39800 15
  162.0901 17208 6
  204.1386 2508088 999
  206.144 30132 12
//