ACCESSION: MSBNK-Athens_Univ-AU269904
RECORD_TITLE: Crotamiton; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.253 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$SPLASH: splash10-001i-0900000000-1081755a57bc0be60771
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0648 C7H8N+ 1 106.0651 -3.39
  115.0534 C9H7+ 1 115.0542 -7.28
  116.0495 C8H6N+ 1 116.0495 0.33
  117.0565 C8H7N+ 1 117.0573 -6.99
  117.0701 C9H9+ 1 117.0699 1.49
  118.0637 C8H8N+ 1 118.0651 -11.68
  119.0359 C7H5NO+ 1 119.0366 -5.5
  119.0718 C8H9N+ 1 119.073 -9.3
  120.0796 C8H10N+ 1 120.0808 -9.87
  121.0874 C8H11N+ 1 121.0886 -10.29
  128.0492 C9H6N+ 1 128.0495 -2.41
  128.0611 C10H8+ 1 128.0621 -7.16
  129.0684 C10H9+ 1 129.0699 -11.4
  130.0639 C9H8N+ 1 130.0651 -9.09
  131.0708 C9H9N+ 1 131.073 -16.43
  131.0826 C10H11+ 1 131.0855 -22.36
  132.0433 C8H6NO+ 1 132.0444 -8.32
  132.0794 C9H10N+ 1 132.0808 -10.44
  133.0503 C8H7NO+ 1 133.0522 -14.15
  133.086 C9H11N+ 1 133.0886 -19.5
  134.0589 C8H8NO+ 1 134.06 -8.78
  134.0954 C9H12N+ 1 134.0964 -7.72
  135.0621 C7[13]CH8NO+ 1 135.0639 -13.6
  135.0995 C8[13]CH12N+ 1 135.1003 -6.1
  136.1109 C9H14N+ 1 136.1121 -9
  137.1143 C8[13]CH14N+ 1 137.116 -12.55
  142.0636 C10H8N+ 1 142.0651 -10.98
  143.0716 C10H9N+ 1 143.073 -9.44
  146.0585 C9H8NO+ 1 146.06 -10.42
  146.0947 C10H12N+ 1 146.0964 -11.99
  147.063 C8[13]CH8NO+ 1 147.0639 -6.59
  147.1012 C9[13]CH12N+ 1 147.1003 5.83
  148.1094 C10H14N+ 1 148.1121 -18.01
  155.071 C11H9N+ 1 155.073 -12.44
  156.0796 C11H10N+ 1 156.0808 -7.32
  157.0866 C11H11N+ 1 157.0886 -12.58
  158.0951 C11H12N+ 1 158.0964 -8.42
  159.0673 C10H9NO+ 1 159.0679 -3.5
  159.0986 C10[13]CH12N+ 1 159.1003 -10.72
  160.0749 C10H10NO+ 1 160.0757 -4.66
  160.1116 C11H14N+ 1 160.1121 -3.2
  161.0812 C10H11NO+ 1 161.0835 -14.57
  170.0953 C12H12N+ 1 170.0964 -6.67
  171.1024 C12H13N+ 1 171.1043 -10.96
  174.0899 C11H12NO+ 1 174.0913 -8.08
  176.1039 C11H14NO+ 1 176.107 -17.7
  204.1347 C13H18NO+ 1 204.1383 -17.56
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  106.0648 804 50
  115.0534 2300 145
  116.0495 2548 161
  117.0565 3632 230
  117.0701 900 57
  118.0637 5528 350
  119.0359 1676 106
  119.0718 3120 197
  120.0796 2968 188
  121.0874 9228 584
  128.0492 1592 100
  128.0611 548 34
  129.0684 1036 65
  130.0639 5780 366
  131.0708 1448 91
  131.0826 432 27
  132.0433 4324 273
  132.0794 2816 178
  133.0503 772 48
  133.086 1096 69
  134.0589 8728 552
  134.0954 15768 999
  135.0621 1008 63
  135.0995 2176 137
  136.1109 15708 995
  137.1143 1540 97
  142.0636 2284 144
  143.0716 7612 482
  146.0585 3820 242
  146.0947 1956 123
  147.063 456 28
  147.1012 304 19
  148.1094 464 29
  155.071 472 29
  156.0796 2088 132
  157.0866 1144 72
  158.0951 5252 332
  159.0673 452 28
  159.0986 996 63
  160.0749 2656 168
  160.1116 328 20
  161.0812 1808 114
  170.0953 880 55
  171.1024 436 27
  174.0899 1944 123
  176.1039 328 20
  204.1347 324 20
//