ACCESSION: MSBNK-Eawag-EQ320006
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-9500000000-27cbd5bf3c121b56d6cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.9975 C2NO+ 1 53.9974 0.55
  54.01 C3H2O+ 1 54.01 -0.3
  65.0386 C5H5+ 1 65.0386 0.21
  67.0543 C5H7+ 1 67.0542 0.5
  67.9893 C3O2+ 1 67.9893 0.58
  68.0495 C4H6N+ 1 68.0495 0.36
  69.0335 C4H5O+ 1 69.0335 -0.16
  77.0385 C6H5+ 1 77.0386 -0.99
  78.0464 C6H6+ 1 78.0464 0.62
  79.0542 C6H7+ 1 79.0542 -0.21
  89.0386 C7H5+ 1 89.0386 0.04
  91.0543 C7H7+ 1 91.0542 0.59
  92.062 C7H8+ 1 92.0621 -0.45
  93.0574 C6H7N+ 1 93.0573 0.75
  93.0699 C7H9+ 1 93.0699 0.57
  95.0493 C6H7O+ 1 95.0491 1.25
  96.0808 C6H10N+ 1 96.0808 0.46
  103.0542 C8H7+ 1 103.0542 0.23
  104.0495 C7H6N+ 1 104.0495 0.62
  105.0447 C6H5N2+ 1 105.0447 0.24
  105.07 C8H9+ 1 105.0699 0.7
  106.0652 C7H8N+ 1 106.0651 0.42
  107.073 C7H9N+ 1 107.073 0.18
  108.0808 C7H10N+ 1 108.0808 -0.05
  109.0648 C7H9O+ 1 109.0648 0.08
  115.0543 C9H7+ 1 115.0542 0.72
  116.0495 C8H6N+ 1 116.0495 0.38
  117.0574 C8H7N+ 1 117.0573 0.51
  117.07 C9H9+ 1 117.0699 0.88
  118.0652 C8H8N+ 1 118.0651 0.29
  119.0366 C7H5NO+ 1 119.0366 -0.04
  119.0605 C7H7N2+ 1 119.0604 1.22
  119.073 C8H9N+ 1 119.073 0.58
  119.0857 C9H11+ 1 119.0855 1.2
  120.0808 C8H10N+ 1 120.0808 0.62
  121.0887 C8H11N+ 1 121.0886 0.41
  129.0698 C10H9+ 1 129.0699 -0.59
  130.0652 C9H8N+ 1 130.0651 0.73
  132.0444 C8H6NO+ 1 132.0444 0.38
  132.0808 C9H10N+ 1 132.0808 0.03
  133.0886 C9H11N+ 1 133.0886 -0.16
  134.06 C8H8NO+ 1 134.06 0.07
  134.0965 C9H12N+ 1 134.0964 0.18
  136.1122 C9H14N+ 1 136.1121 0.62
  142.0652 C10H8N+ 1 142.0651 0.38
  143.073 C10H9N+ 1 143.073 0.48
  146.0601 C9H8NO+ 1 146.06 0.41
  146.0963 C10H12N+ 1 146.0964 -0.93
  156.0809 C11H10N+ 1 156.0808 0.8
  158.0965 C11H12N+ 1 158.0964 0.41
  160.0758 C10H10NO+ 1 160.0757 0.44
  174.0916 C11H12NO+ 1 174.0913 1.2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.0022 13816135 30
  53.9975 2755605.2 5
  54.01 822771.9 1
  65.0386 10035439 21
  67.0543 927417.2 2
  67.9893 5366356.5 11
  68.0495 66116812 143
  69.0335 460024096 999
  77.0385 1769977.5 3
  78.0464 686751.8 1
  79.0542 8942542 19
  89.0386 1276927 2
  91.0543 105753872 229
  92.062 1087468 2
  93.0574 36813388 79
  93.0699 2554968.8 5
  95.0493 2175364.8 4
  96.0808 1055069.4 2
  103.0542 928649.1 2
  104.0495 1409904.8 3
  105.0447 1319146.1 2
  105.07 3501519 7
  106.0652 129930952 282
  107.073 42554852 92
  108.0808 42621444 92
  109.0648 5408135.5 11
  115.0543 2609403.8 5
  116.0495 7460461.5 16
  117.0574 5866598.5 12
  117.07 2553394 5
  118.0652 7070169.5 15
  119.0366 2160681 4
  119.0605 4066615 8
  119.073 6552160.5 14
  119.0857 694983.8 1
  120.0808 3860407.8 8
  121.0887 40906196 88
  129.0698 1049702.1 2
  130.0652 4748347 10
  132.0444 4683660 10
  132.0808 2797400.8 6
  133.0886 478143.6 1
  134.06 16593984 36
  134.0965 22908398 49
  136.1122 21530934 46
  142.0652 951907.8 2
  143.073 7057655 15
  146.0601 3515837 7
  146.0963 1613841.6 3
  156.0809 1636982.2 3
  158.0965 3951270 8
  160.0758 2230918 4
  174.0916 1311298.8 2
//