ACCESSION: MSBNK-CASMI_2016-SM858002
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8580

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$EXACT_MASS: 203.13101
CH$SMILES: CCN(C(=O)\C=C\C)c1ccccc1C
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.999 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-3390000000-c1789007fe6519ebb13f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.93
  69.0336 C4H5O+ 1 69.0335 0.85
  71.0856 C5H11+ 1 71.0855 0.86
  91.0542 C7H7+ 1 91.0542 -0.76
  96.0808 C6H10N+ 1 96.0808 -0.1
  97.0648 C6H9O+ 1 97.0648 -0.13
  105.0698 C8H9+ 1 105.0699 -0.39
  106.0651 C7H8N+ 1 106.0651 -0.36
  107.0729 C7H9N+ 1 107.073 -0.28
  108.0808 C7H10N+ 1 108.0808 -0.2
  109.0648 C7H9O+ 1 109.0648 0.28
  116.0495 C8H6N+ 1 116.0495 0.1
  118.0651 C8H8N+ 1 118.0651 -0.34
  121.0886 C8H11N+ 1 121.0886 -0.19
  130.0652 C9H8N+ 1 130.0651 0.28
  134.06 C8H8NO+ 1 134.06 -0.16
  134.0964 C9H12N+ 1 134.0964 -0.45
  136.112 C9H14N+ 1 136.1121 -0.39
  146.0963 C10H12N+ 1 146.0964 -0.6
  148.112 C10H14N+ 1 148.1121 -0.61
  158.0964 C11H12N+ 1 158.0964 0.07
  161.0832 C10H11NO+ 1 161.0835 -1.9
  162.0913 C10H12NO+ 1 162.0913 -0.27
  162.1278 C11H16N+ 1 162.1277 0.15
  176.1069 C11H14NO+ 1 176.107 -0.57
  176.1433 C12H18N+ 1 176.1434 -0.62
  186.1276 C13H16N+ 1 186.1277 -0.89
  204.1383 C13H18NO+ 1 204.1383 0.03
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  68.0495 20158196 36
  69.0336 171061152 308
  71.0856 809422.8 1
  91.0542 4714855.5 8
  96.0808 23905926 43
  97.0648 2612952.2 4
  105.0698 1314359.1 2
  106.0651 7586802.5 13
  107.0729 2831386.8 5
  108.0808 11729935 21
  109.0648 1344779.8 2
  116.0495 809602.2 1
  118.0651 699656.1 1
  121.0886 3983625.2 7
  130.0652 603636.4 1
  134.06 50070988 90
  134.0964 9299407 16
  136.112 72889832 131
  146.0963 572493.2 1
  148.112 631848.7 1
  158.0964 7721439 13
  161.0832 767177.6 1
  162.0913 15540649 28
  162.1278 1057614.6 1
  176.1069 3201472.5 5
  176.1433 1016816.6 1
  186.1276 1649185 2
  204.1383 554218624 999
//