ACCESSION: MSBNK-Eawag-EQ320007
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-066u-9400000000-12ca412deed8c16a0f22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 1.24
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.93
54.0101 C3H2O+ 1 54.01 0.81
55.0179 C3H3O+ 1 55.0178 1.25
55.0543 C4H7+ 1 55.0542 2.06
63.0229 C5H3+ 1 63.0229 -0.1
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 -0.63
67.0417 C4H5N+ 1 67.0417 0.29
67.9893 C3O2+ 1 67.9893 0.43
68.0495 C4H6N+ 1 68.0495 0.36
69.0335 C4H5O+ 1 69.0335 0.13
77.0385 C6H5+ 1 77.0386 -0.6
78.0088 C3N3+ 1 78.0087 1.11
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 -0.2
81.0334 C5H5O+ 1 81.0335 -1.37
81.0699 C6H9+ 1 81.0699 0.41
89.0386 C7H5+ 1 89.0386 0.15
90.0339 C6H4N+ 1 90.0338 1.27
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.7
92.0496 C6H6N+ 1 92.0495 1.03
92.0621 C7H8+ 1 92.0621 0.52
93.0574 C6H7N+ 1 93.0573 0.85
94.0414 C6H6O+ 1 94.0413 1.1
95.0492 C6H7O+ 1 95.0491 0.62
96.0445 C5H6NO+ 1 96.0444 0.83
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.14
104.0621 C8H8+ 1 104.0621 0.08
105.0335 C7H5O+ 1 105.0335 0.08
105.0448 C6H5N2+ 1 105.0447 0.91
105.07 C8H9+ 1 105.0699 0.98
106.0652 C7H8N+ 1 106.0651 0.61
107.073 C7H9N+ 1 107.073 0.18
108.0808 C7H10N+ 1 108.0808 0.32
109.0649 C7H9O+ 1 109.0648 1.18
115.0543 C9H7+ 1 115.0542 0.81
116.0494 C8H6N+ 1 116.0495 -0.57
116.0622 C9H8+ 1 116.0621 1.45
117.0574 C8H7N+ 1 117.0573 0.68
117.07 C9H9+ 1 117.0699 1.22
118.0652 C8H8N+ 1 118.0651 0.63
119.0365 C7H5NO+ 1 119.0366 -0.38
119.0605 C7H7N2+ 1 119.0604 0.63
119.073 C8H9N+ 1 119.073 0.25
120.0808 C8H10N+ 1 120.0808 0.2
121.0887 C8H11N+ 1 121.0886 0.41
128.0495 C9H6N+ 1 128.0495 0.11
128.0621 C10H8+ 1 128.0621 0.14
129.07 C10H9+ 1 129.0699 0.8
130.0652 C9H8N+ 1 130.0651 0.34
131.0731 C9H9N+ 1 131.073 1.29
132.0446 C8H6NO+ 1 132.0444 1.36
132.0808 C9H10N+ 1 132.0808 0.49
134.0601 C8H8NO+ 1 134.06 0.52
134.0965 C9H12N+ 1 134.0964 0.33
136.1123 C9H14N+ 1 136.1121 1.57
140.0495 C10H6N+ 1 140.0495 0.1
142.0652 C10H8N+ 1 142.0651 0.88
143.073 C10H9N+ 1 143.073 0.2
144.0807 C10H10N+ 1 144.0808 -0.32
146.0601 C9H8NO+ 1 146.06 0.34
154.0652 C11H8N+ 1 154.0651 0.22
156.0812 C11H10N+ 1 156.0808 2.91
160.0758 C10H10NO+ 1 160.0757 0.62
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.0151 192646.5 1
51.023 407510.4 2
52.0182 245307.1 1
53.0022 18821530 108
53.0386 2066378.1 11
53.9975 4682698.5 27
54.0101 1052942.4 6
55.0179 333286.8 1
55.0543 227420.5 1
63.0229 1365153.1 7
65.0386 43860400 253
66.0464 1676153.5 9
67.0417 212185.2 1
67.9893 6302123.5 36
68.0495 28059058 162
69.0335 172929536 999
77.0385 5217598.5 30
78.0088 971970.8 5
78.0339 224930.4 1
78.0464 1873384.8 10
79.0542 12625098 72
80.0495 695424.9 4
81.0334 224757.5 1
81.0699 440807.2 2
89.0386 4036081.5 23
90.0339 1833283.9 10
90.0464 1221855.8 7
91.0543 92412992 533
92.0496 394227.3 2
92.0621 1190681.6 6
93.0574 59817496 345
94.0414 384355.7 2
95.0492 8973293 51
96.0445 700117.2 4
103.0543 1972693.6 11
104.0495 2740925.5 15
104.0621 1091425.9 6
105.0335 294557.8 1
105.0448 4464464.5 25
105.07 1526814.4 8
106.0652 156279424 902
107.073 19217748 111
108.0808 7860079.5 45
109.0649 1420688.8 8
115.0543 5575314.5 32
116.0494 2592757.8 14
116.0622 947972.6 5
117.0574 4928061 28
117.07 842941.5 4
118.0652 7236223 41
119.0365 2104461.8 12
119.0605 1130629.6 6
119.073 3439361 19
120.0808 3524880.8 20
121.0887 4831692 27
128.0495 1380064 7
128.0621 853353.2 4
129.07 376848.8 2
130.0652 2894410.2 16
131.0731 994291.3 5
132.0446 2510265.2 14
132.0808 850975.6 4
134.0601 785627.2 4
134.0965 3619407.5 20
136.1123 684439.1 3
140.0495 191644.9 1
142.0652 1802862.1 10
143.073 1824815.2 10
144.0807 177309.8 1
146.0601 1972605.8 11
154.0652 355696.8 2
156.0812 388103.1 2
160.0758 386892 2
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