ACCESSION: MSBNK-Eawag-EQ320009
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-066u-9200000000-a03907e2130c0b4a1530
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 1.24
  52.0182 C3H2N+ 1 52.0182 1.24
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 1.01
  53.9975 C2NO+ 1 53.9974 0.74
  54.01 C3H2O+ 1 54.01 0.63
  55.0179 C3H3O+ 1 55.0178 0.71
  62.0151 C5H2+ 1 62.0151 0.46
  63.023 C5H3+ 1 63.0229 0.85
  64.0308 C5H4+ 1 64.0308 1.23
  65.0386 C5H5+ 1 65.0386 0.67
  66.0464 C5H6+ 1 66.0464 0.58
  67.0417 C4H5N+ 1 67.0417 -0.01
  67.9893 C3O2+ 1 67.9893 0.43
  68.0495 C4H6N+ 1 68.0495 0.8
  69.0335 C4H5O+ 1 69.0335 0.42
  75.0229 C6H3+ 1 75.0229 0.18
  77.0386 C6H5+ 1 77.0386 0.04
  78.0086 C3N3+ 1 78.0087 -0.68
  78.0339 C5H4N+ 1 78.0338 0.44
  78.0464 C6H6+ 1 78.0464 0.11
  79.0542 C6H7+ 1 79.0542 0.3
  80.0494 C5H6N+ 1 80.0495 -0.32
  81.0336 C5H5O+ 1 81.0335 1.34
  89.0386 C7H5+ 1 89.0386 0.49
  90.034 C6H4N+ 1 90.0338 1.72
  90.0465 C7H6+ 1 90.0464 0.87
  91.0418 C6H5N+ 1 91.0417 1.97
  91.0543 C7H7+ 1 91.0542 0.81
  92.0495 C6H6N+ 1 92.0495 0.81
  93.0574 C6H7N+ 1 93.0573 1.07
  94.0416 C6H6O+ 1 94.0413 3.23
  95.0492 C6H7O+ 1 95.0491 0.72
  96.0444 C5H6NO+ 1 96.0444 -0.11
  102.0464 C8H6+ 1 102.0464 0.08
  103.0543 C8H7+ 1 103.0542 0.42
  104.0494 C7H6N+ 1 104.0495 -0.44
  105.0448 C6H5N2+ 1 105.0447 1
  106.0652 C7H8N+ 1 106.0651 0.7
  107.0728 C7H9N+ 1 107.073 -1.31
  115.0543 C9H7+ 1 115.0542 0.9
  116.0623 C9H8+ 1 116.0621 1.79
  117.0575 C8H7N+ 1 117.0573 1.36
  118.0651 C8H8N+ 1 118.0651 -0.13
  120.0807 C8H10N+ 1 120.0808 -0.21
  128.0493 C9H6N+ 1 128.0495 -1.37
  128.062 C10H8+ 1 128.0621 -0.4
  130.0653 C9H8N+ 1 130.0651 1.03
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0151 4134398 71
  51.023 12628994 219
  52.0182 900381.8 15
  53.0022 23766222 413
  53.0386 7210654.5 125
  53.9975 5926864.5 103
  54.01 1450257.1 25
  54.0339 959230.125 16
  55.0179 952909.6 16
  62.0151 1028626.2 17
  63.023 8909709 155
  64.0308 955761.1 16
  65.0386 57376684 999
  66.0464 13850130 241
  67.0417 1555740.6 27
  67.9893 5124744.5 89
  68.0495 2633734 45
  69.0335 12732279 221
  75.0229 960922.4 16
  77.0386 12586484 219
  78.0086 1268253.9 22
  78.0339 1149219.2 20
  78.0464 4093880.5 71
  79.0542 15415553 268
  80.0494 1444543 25
  81.0336 648606.9 11
  89.0386 8905746 155
  90.034 238171.9 4
  90.0465 2417599.8 42
  91.0418 1320360.8 22
  91.0543 18199132 316
  92.0495 5040430 87
  93.0574 24954602 434
  94.0416 297961.6 5
  95.0492 23762102 413
  96.0444 1274867.6 22
  102.0464 604099.8 10
  103.0543 1386875 24
  104.0494 1287497.9 22
  105.0448 12741701 221
  106.0652 40017132 696
  107.0728 175045.5 3
  115.0543 4177069 72
  116.0623 182646.4 3
  117.0575 1639874.9 28
  118.0651 1654026.2 28
  120.0807 289117.6 5
  128.0493 268350 4
  128.062 640210.9 11
  129.0448 661223.0625 11
  130.0653 1401847.9 24
//