ACCESSION: MSBNK-Athens_Univ-AU269905
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.286 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$FOCUSED_ION: BASE_PEAK 204.1379
MS$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$SPLASH: splash10-01c3-0900000000-d9efb20e5f1e040feb20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0646 C7H8N+ 1 106.0651 -5.12
  115.0541 C9H7+ 1 115.0542 -1.29
  116.0502 C8H6N+ 1 116.0495 6
  117.0571 C8H7N+ 1 117.0573 -2.03
  118.0644 C8H8N+ 1 118.0651 -6.5
  119.036 C7H5NO+ 1 119.0366 -5.05
  119.0704 C8H9N+ 1 119.073 -21.21
  120.08 C8H10N+ 1 120.0808 -6.79
  121.0873 C8H11N+ 1 121.0886 -10.45
  128.0492 C9H6N+ 1 128.0495 -2.37
  128.0613 C10H8+ 1 128.0621 -5.5
  129.0694 C10H9+ 1 129.0699 -3.78
  130.0647 C9H8N+ 1 130.0651 -2.96
  131.0718 C9H9N+ 1 131.073 -8.95
  132.043 C8H6NO+ 1 132.0444 -10.37
  132.0802 C9H10N+ 1 132.0808 -4.56
  134.0599 C8H8NO+ 1 134.06 -1.15
  134.0953 C9H12N+ 1 134.0964 -8.21
  135.102 C8[13]CH12N+ 1 135.1003 12.47
  136.1115 C9H14N+ 1 136.1121 -4.58
  140.0486 C10H6N+ 1 140.0495 -6.43
  142.0641 C10H8N+ 1 142.0651 -7.02
  143.072 C10H9N+ 1 143.073 -6.97
  144.0779 C10H10N+ 1 144.0808 -19.64
  146.0589 C9H8NO+ 1 146.06 -7.95
  146.0953 C10H12N+ 1 146.0964 -8.02
  154.0656 C11H8N+ 1 154.0651 2.78
  156.0794 C11H10N+ 1 156.0808 -8.99
  158.094 C11H12N+ 1 158.0964 -15.26
  160.0742 C10H10NO+ 1 160.0757 -9.41
  170.0968 C12H12N+ 1 170.0964 2.36
  174.0905 C11H12NO+ 1 174.0913 -4.58
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  106.0646 324 104
  115.0541 1608 518
  116.0502 520 167
  117.0571 2164 698
  118.0644 2892 933
  119.036 728 234
  119.0704 1040 335
  120.08 2076 669
  121.0873 1936 624
  128.0492 1588 512
  128.0613 900 290
  129.0694 680 219
  130.0647 3096 999
  131.0718 760 245
  132.043 1516 489
  132.0802 1044 336
  134.0599 656 211
  134.0953 2980 961
  135.102 396 127
  136.1115 1140 367
  140.0486 536 172
  142.0641 1688 544
  143.072 2160 696
  144.0779 1020 329
  146.0589 1644 530
  146.0953 328 105
  154.0656 404 130
  156.0794 920 296
  158.094 380 122
  160.0742 524 169
  170.0968 464 149
  174.0905 604 194
//