ACCESSION: MSBNK-Eawag-EQ320005
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-9600000000-6aaa881b4c06e68ed133
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  53.9975 C2NO+ 1 53.9974 0.74
  54.01 C3H2O+ 1 54.01 0.07
  65.0385 C5H5+ 1 65.0386 -1.18
  68.0495 C4H6N+ 1 68.0495 0.65
  69.0335 C4H5O+ 1 69.0335 -0.02
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0542 C6H7+ 1 79.0542 -0.21
  91.0543 C7H7+ 1 91.0542 0.59
  92.0621 C7H8+ 1 92.0621 0.52
  93.0574 C6H7N+ 1 93.0573 0.75
  93.07 C7H9+ 1 93.0699 0.79
  95.0492 C6H7O+ 1 95.0491 0.2
  96.0808 C6H10N+ 1 96.0808 0.36
  103.0542 C8H7+ 1 103.0542 -0.36
  104.0493 C7H6N+ 1 104.0495 -1.5
  105.0336 C7H5O+ 1 105.0335 1.32
  105.0699 C8H9+ 1 105.0699 0.51
  106.0652 C7H8N+ 1 106.0651 0.51
  107.073 C7H9N+ 1 107.073 0.18
  108.0808 C7H10N+ 1 108.0808 0.04
  109.0649 C7H9O+ 1 109.0648 0.54
  115.0542 C9H7+ 1 115.0542 -0.41
  116.0495 C8H6N+ 1 116.0495 0.38
  117.0573 C8H7N+ 1 117.0573 0.42
  117.0699 C9H9+ 1 117.0699 0.2
  118.0652 C8H8N+ 1 118.0651 0.21
  119.0365 C7H5NO+ 1 119.0366 -0.21
  119.0605 C7H7N2+ 1 119.0604 0.8
  119.073 C8H9N+ 1 119.073 0.33
  119.0856 C9H11+ 1 119.0855 0.45
  120.0808 C8H10N+ 1 120.0808 0.12
  121.0887 C8H11N+ 1 121.0886 0.41
  129.0699 C10H9+ 1 129.0699 0.34
  130.0652 C9H8N+ 1 130.0651 0.26
  131.0856 C10H11+ 1 131.0855 0.71
  132.0444 C8H6NO+ 1 132.0444 0.38
  132.0808 C9H10N+ 1 132.0808 0.26
  133.0887 C9H11N+ 1 133.0886 0.97
  134.0601 C8H8NO+ 1 134.06 0.3
  134.0965 C9H12N+ 1 134.0964 0.18
  136.1122 C9H14N+ 1 136.1121 0.62
  143.073 C10H9N+ 1 143.073 0.62
  144.0809 C10H10N+ 1 144.0808 0.65
  146.0601 C9H8NO+ 1 146.06 0.41
  146.0966 C10H12N+ 1 146.0964 1.06
  148.1121 C10H14N+ 1 148.1121 0.1
  156.0808 C11H10N+ 1 156.0808 -0.1
  157.0886 C11H11N+ 1 157.0886 -0.26
  158.0965 C11H12N+ 1 158.0964 0.53
  160.0756 C10H10NO+ 1 160.0757 -0.25
  161.0838 C10H11NO+ 1 161.0835 1.95
  162.0913 C10H12NO+ 1 162.0913 -0.25
  174.0913 C11H12NO+ 1 174.0913 -0.12
  176.1071 C11H14NO+ 1 176.107 0.74
  204.1385 C13H18NO+ 1 204.1383 1.17
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  53.0022 8709125 13
  53.9975 2042535.9 3
  54.01 910149.2 1
  65.0385 2992580.5 4
  68.0495 95997672 153
  69.0335 626205248 999
  77.0385 878326.2 1
  79.0542 6443077 10
  91.0543 76072088 121
  92.0621 1043342.6 1
  93.0574 18407922 29
  93.07 2998050.2 4
  95.0492 965847 1
  96.0808 7795264.5 12
  103.0542 1223585 1
  104.0493 795870.2 1
  105.0336 886491.5 1
  105.0699 5308095 8
  106.0652 93844640 149
  107.073 42256784 67
  108.0808 74462352 118
  109.0649 10367028 16
  115.0542 1611283.4 2
  116.0495 9115047 14
  117.0573 4884757 7
  117.0699 2430991.8 3
  118.0652 5573221.5 8
  119.0365 967713.9 1
  119.0605 6188135 9
  119.073 4698147 7
  119.0856 1283103 2
  120.0808 4230861.5 6
  121.0887 64911748 103
  129.0699 998192.1 1
  130.0652 6404824 10
  131.0856 806153.8 1
  132.0444 4314256.5 6
  132.0808 3874832 6
  133.0887 1005981.4 1
  134.0601 56725316 90
  134.0965 38546308 61
  136.1122 85475848 136
  143.073 8649999 13
  144.0809 846921.9 1
  146.0601 2324381.8 3
  146.0966 2599321.2 4
  148.1121 1135591 1
  156.0808 1292017 2
  157.0886 1367337.1 2
  158.0965 13482112 21
  160.0756 2905322.5 4
  161.0838 1709075.1 2
  162.0913 931756.8 1
  174.0913 1955390.5 3
  176.1071 784422.4 1
  204.1385 2730995 4
//