ACCESSION: MSBNK-Eawag-EQ320004
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014i-9700000000-ae61a473efc6d72b8781
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.11
  53.9975 C2NO+ 1 53.9974 0.37
  65.0386 C5H5+ 1 65.0386 -0.1
  68.0495 C4H6N+ 1 68.0495 0.8
  69.0335 C4H5O+ 1 69.0335 -0.02
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0543 C7H7+ 1 91.0542 0.59
  93.0573 C6H7N+ 1 93.0573 0.42
  93.07 C7H9+ 1 93.0699 0.79
  96.0808 C6H10N+ 1 96.0808 0.25
  97.0649 C6H9O+ 1 97.0648 0.81
  105.07 C8H9+ 1 105.0699 0.89
  106.0652 C7H8N+ 1 106.0651 0.61
  107.0492 C7H7O+ 1 107.0491 0.74
  107.073 C7H9N+ 1 107.073 0.46
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0648 C7H9O+ 1 109.0648 0.35
  116.0495 C8H6N+ 1 116.0495 0.21
  117.0572 C8H7N+ 1 117.0573 -0.43
  117.07 C9H9+ 1 117.0699 0.63
  118.0652 C8H8N+ 1 118.0651 0.46
  119.0605 C7H7N2+ 1 119.0604 1.22
  119.0731 C8H9N+ 1 119.073 0.92
  119.0857 C9H11+ 1 119.0855 1.62
  120.0808 C8H10N+ 1 120.0808 0.29
  121.0887 C8H11N+ 1 121.0886 0.49
  130.0652 C9H8N+ 1 130.0651 0.26
  131.0855 C10H11+ 1 131.0855 0.1
  132.0446 C8H6NO+ 1 132.0444 1.74
  132.0809 C9H10N+ 1 132.0808 0.71
  134.0601 C8H8NO+ 1 134.06 0.52
  134.0965 C9H12N+ 1 134.0964 0.48
  136.1122 C9H14N+ 1 136.1121 0.62
  143.073 C10H9N+ 1 143.073 0.62
  144.0804 C10H10N+ 1 144.0808 -2.54
  146.0602 C9H8NO+ 1 146.06 1.23
  146.0966 C10H12N+ 1 146.0964 1.19
  148.112 C10H14N+ 1 148.1121 -0.44
  156.0813 C11H10N+ 1 156.0808 3.42
  158.0965 C11H12N+ 1 158.0964 0.53
  160.0759 C10H10NO+ 1 160.0757 1.18
  161.0836 C10H11NO+ 1 161.0835 0.34
  162.0914 C10H12NO+ 1 162.0913 0.37
  162.1276 C11H16N+ 1 162.1277 -0.59
  171.1043 C12H13N+ 1 171.1043 0.23
  174.0914 C11H12NO+ 1 174.0913 0.17
  175.0993 C11H13NO+ 1 175.0992 0.88
  176.1071 C11H14NO+ 1 176.107 0.45
  176.1436 C12H18N+ 1 176.1434 1.27
  186.1277 C13H16N+ 1 186.1277 -0.35
  204.1385 C13H18NO+ 1 204.1383 1.03
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0022 5020090.5 7
  53.9975 1059648 1
  65.0386 1137595.1 1
  68.0495 102988488 148
  69.0335 691798016 999
  79.0542 2058703.2 2
  91.0543 31861656 46
  93.0573 4378331.5 6
  93.07 2110640.2 3
  96.0808 34841152 50
  97.0649 2928486.5 4
  105.07 6018786.5 8
  106.0652 46868124 67
  107.0492 1580291.4 2
  107.073 27204438 39
  108.0808 74883832 108
  109.0648 8709401 12
  116.0495 5748784.5 8
  117.0572 3060839 4
  117.07 2784280.2 4
  118.0652 3679202.2 5
  119.0605 6388756.5 9
  119.0731 2143089.8 3
  119.0857 1815572.9 2
  120.0808 2035628.9 2
  121.0887 39394276 56
  130.0652 4790654 6
  131.0855 1515800.2 2
  132.0446 2062449.4 2
  132.0809 2282037.8 3
  134.0601 137235424 198
  134.0965 40356004 58
  136.1122 197175360 284
  143.073 6216699 8
  144.0804 1418328.9 2
  146.0602 1047222.1 1
  146.0966 1772833.4 2
  148.112 2128709 3
  156.0813 825417.4 1
  158.0965 31498178 45
  160.0759 2842507 4
  161.0836 3275647.5 4
  162.0914 8751948 12
  162.1276 1679298.8 2
  171.1043 1120899.2 1
  174.0914 2454331.5 3
  175.0993 952771.5 1
  176.1071 5492359 7
  176.1436 2509517.8 3
  186.1277 2845495.5 4
  204.1385 48518016 70
//