ACCESSION: MSBNK-Athens_Univ-AU269903
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.271 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$FOCUSED_ION: BASE_PEAK 204.1381
MS$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$SPLASH: splash10-0019-0900000000-3b7d66b4d76abeb6e1c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0653 C7H8N+ 1 106.0651 1.36
  115.0539 C9H7+ 1 115.0542 -2.48
  116.0481 C8H6N+ 1 116.0495 -12.12
  117.0561 C8H7N+ 1 117.0573 -10.68
  117.0678 C9H9+ 1 117.0699 -17.98
  118.0638 C8H8N+ 1 118.0651 -11.08
  119.036 C7H5NO+ 1 119.0366 -4.9
  119.0717 C8H9N+ 1 119.073 -10.74
  119.0842 C9H11+ 1 119.0855 -11.39
  120.0799 C8H10N+ 1 120.0808 -7.44
  121.0875 C8H11N+ 1 121.0886 -9.08
  122.0915 C7[13]CH11N+ 1 122.0925 -8.29
  128.0483 C9H6N+ 1 128.0495 -9.51
  129.0682 C10H9+ 1 129.0699 -13.3
  130.0642 C9H8N+ 1 130.0651 -6.98
  131.0697 C9H9N+ 1 131.073 -24.52
  131.084 C10H11+ 1 131.0855 -11.32
  132.0432 C8H6NO+ 1 132.0444 -9.31
  132.0792 C9H10N+ 1 132.0808 -12.27
  133.0504 C8H7NO+ 1 133.0522 -13.67
  133.0864 C9H11N+ 1 133.0886 -16.78
  134.0591 C8H8NO+ 1 134.06 -7.3
  134.0953 C9H12N+ 1 134.0964 -8.62
  135.062 C7[13]CH8NO+ 1 135.0639 -14.07
  135.0988 C8[13]CH12N+ 1 135.1003 -11.16
  136.1113 C9H14N+ 1 136.1121 -6.02
  137.1143 C8[13]CH14N+ 1 137.116 -12.58
  138.1175 C7[13]C2H14N+ 1 138.1193 -12.93
  142.0637 C10H8N+ 1 142.0651 -9.91
  143.072 C10H9N+ 1 143.073 -6.58
  144.0778 C10H10N+ 1 144.0808 -20.33
  146.059 C9H8NO+ 1 146.06 -6.93
  146.0953 C10H12N+ 1 146.0964 -7.69
  147.065 C9H9NO+ 1 147.0679 -19.56
  148.1109 C10H14N+ 1 148.1121 -7.89
  156.0788 C11H10N+ 1 156.0808 -12.61
  157.0861 C11H11N+ 1 157.0886 -15.64
  158.0952 C11H12N+ 1 158.0964 -8.05
  159.0984 C10[13]CH12N+ 1 159.1003 -11.87
  160.0741 C10H10NO+ 1 160.0757 -9.92
  161.0815 C10H11NO+ 1 161.0835 -12.21
  162.0897 C10H12NO+ 1 162.0913 -10.16
  162.1257 C11H16N+ 1 162.1277 -12.35
  170.0944 C12H12N+ 1 170.0964 -11.98
  171.1036 C12H13N+ 1 171.1043 -3.83
  174.0903 C11H12NO+ 1 174.0913 -6.01
  175.0967 C11H13NO+ 1 175.0992 -14.32
  176.1061 C11H14NO+ 1 176.107 -4.98
  176.1424 C12H18N+ 1 176.1434 -5.55
  177.1093 C10[13]CH14NO+ 1 177.1109 -9.12
  186.1261 C13H16N+ 1 186.1277 -8.64
  204.1374 C13H18NO+ 1 204.1383 -4.4
  205.1411 C12[13]CH18NO+ 1 205.1422 -5.52
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  106.0653 704 5
  115.0539 1512 12
  116.0481 3620 30
  117.0561 4032 34
  117.0678 1824 15
  118.0638 5572 47
  119.036 812 6
  119.0717 2368 20
  119.0842 1208 10
  120.0799 3476 29
  121.0875 27388 232
  122.0915 2404 20
  128.0483 772 6
  129.0682 1376 11
  130.0642 6552 55
  131.0697 1148 9
  131.084 1064 9
  132.0432 6516 55
  132.0792 4372 37
  133.0504 1128 9
  133.0864 1328 11
  134.0591 71164 603
  134.0953 35760 303
  135.062 6872 58
  135.0988 4404 37
  136.1113 117732 999
  137.1143 13072 110
  138.1175 828 7
  142.0637 648 5
  143.072 9940 84
  144.0778 2568 21
  146.059 3376 28
  146.0953 3768 31
  147.065 852 7
  148.1109 1728 14
  156.0788 2432 20
  157.0861 1612 13
  158.0952 32812 278
  159.0984 4164 35
  160.0741 5000 42
  161.0815 3760 31
  162.0897 5216 44
  162.1257 800 6
  170.0944 856 7
  171.1036 1532 12
  174.0903 4224 35
  175.0967 1340 11
  176.1061 3320 28
  176.1424 1840 15
  177.1093 632 5
  186.1261 2484 21
  204.1374 29484 250
  205.1411 4192 35
//