ACCESSION: MSBNK-Eawag-EQ320002
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3200

CH$NAME: Crotamiton
CH$NAME: 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: O=C(N(c1ccccc1C)CC)C=CC
CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
CH$LINK: CAS 483-63-6
CH$LINK: PUBCHEM CID:2883
CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2780
CH$LINK: COMPTOX DTXSID6040664

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1383
MS$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 1.9.6

PK$SPLASH: splash10-0udi-1190000000-02218095d009d51f0b72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.21
  69.0335 C4H5O+ 1 69.0335 -0.16
  71.0856 C5H11+ 1 71.0855 0.47
  91.0542 C7H7+ 1 91.0542 -0.4
  96.0808 C6H10N+ 1 96.0808 0.36
  97.0648 C6H9O+ 1 97.0648 0.5
  105.07 C8H9+ 1 105.0699 1.36
  106.065 C7H8N+ 1 106.0651 -1.28
  108.0808 C7H10N+ 1 108.0808 0.22
  134.0601 C8H8NO+ 1 134.06 0.37
  134.0964 C9H12N+ 1 134.0964 0.11
  136.1122 C9H14N+ 1 136.1121 0.84
  158.0965 C11H12N+ 1 158.0964 0.15
  162.0914 C10H12NO+ 1 162.0913 0.49
  176.107 C11H14NO+ 1 176.107 -0.12
  176.1437 C12H18N+ 1 176.1434 2.07
  186.1275 C13H16N+ 1 186.1277 -1.11
  204.1384 C13H18NO+ 1 204.1383 0.68
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.0495 9915202 5
  69.0335 167553184 97
  71.0856 3206736.5 1
  91.0542 2091894.1 1
  96.0808 49392824 28
  97.0648 4706181.5 2
  105.07 2331961.2 1
  106.065 2667555.5 1
  108.0808 6542917 3
  134.0601 67165392 38
  134.0964 11282958 6
  136.1122 109403808 63
  158.0965 6506692.5 3
  162.0914 40344968 23
  176.107 7612576 4
  176.1437 2456037.2 1
  186.1275 3156612 1
  204.1384 1725482112 999
//