ACCESSION: MSBNK-Eawag-EQ320008
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-066u-9300000000-427f77529d09e1395f78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 1.05
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.55
54.0101 C3H2O+ 1 54.01 0.81
55.018 C3H3O+ 1 55.0178 2.89
62.015 C5H2+ 1 62.0151 -1.31
63.023 C5H3+ 1 63.0229 0.53
64.0307 C5H4+ 1 64.0308 -0.81
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 1.04
67.9893 C3O2+ 1 67.9893 0.14
68.0495 C4H6N+ 1 68.0495 0.51
69.0335 C4H5O+ 1 69.0335 0.42
75.0229 C6H3+ 1 75.0229 -0.35
77.0386 C6H5+ 1 77.0386 -0.22
78.0087 C3N3+ 1 78.0087 0.08
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 -0.14
89.0386 C7H5+ 1 89.0386 0.38
90.0339 C6H4N+ 1 90.0338 0.6
90.0465 C7H6+ 1 90.0464 1.31
91.0417 C6H5N+ 1 91.0417 0.54
91.0543 C7H7+ 1 91.0542 0.92
92.0495 C6H6N+ 1 92.0495 0.48
92.0621 C7H8+ 1 92.0621 0.63
93.0574 C6H7N+ 1 93.0573 1.07
94.0415 C6H6O+ 1 94.0413 1.53
95.0492 C6H7O+ 1 95.0491 0.72
96.0445 C5H6NO+ 1 96.0444 1.14
102.0465 C8H6+ 1 102.0464 1.36
103.0543 C8H7+ 1 103.0542 1.1
104.0496 C7H6N+ 1 104.0495 1
104.0621 C8H8+ 1 104.0621 0.46
105.0448 C6H5N2+ 1 105.0447 0.91
106.0652 C7H8N+ 1 106.0651 0.7
107.073 C7H9N+ 1 107.073 0.55
108.0808 C7H10N+ 1 108.0808 0.13
109.0646 C7H9O+ 1 109.0648 -1.66
115.0543 C9H7+ 1 115.0542 0.81
116.0495 C8H6N+ 1 116.0495 0.12
116.0623 C9H8+ 1 116.0621 1.97
117.0574 C8H7N+ 1 117.0573 0.85
118.0652 C8H8N+ 1 118.0651 0.29
119.0366 C7H5NO+ 1 119.0366 0.21
119.0729 C8H9N+ 1 119.073 -0.26
120.0808 C8H10N+ 1 120.0808 0.45
128.0494 C9H6N+ 1 128.0495 -0.51
128.062 C10H8+ 1 128.0621 -0.09
130.0652 C9H8N+ 1 130.0651 0.73
131.0731 C9H9N+ 1 131.073 1.44
132.0444 C8H6NO+ 1 132.0444 -0.3
132.081 C9H10N+ 1 132.0808 1.55
134.0962 C9H12N+ 1 134.0964 -1.68
140.0497 C10H6N+ 1 140.0495 1.32
142.0653 C10H8N+ 1 142.0651 1.37
143.0735 C10H9N+ 1 143.073 3.91
146.0599 C9H8NO+ 1 146.06 -0.76
154.0647 C11H8N+ 1 154.0651 -2.57
156.0806 C11H10N+ 1 156.0808 -1.38
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
50.0151 1275334.9 13
51.023 3553261.8 36
52.0182 700741.1 7
53.0022 22312110 231
53.0386 5547942.5 57
53.9975 4927214.5 51
54.0101 1167559.8 12
55.018 528670.9 5
62.015 285624.4 2
63.023 4766977 49
64.0307 934882 9
65.0386 63626428 660
66.0464 7629973.5 79
67.0417 706523.2 7
67.9893 5306471 55
68.0495 8562946 88
69.0335 46049840 477
75.0229 316213.9 3
77.0386 10016995 103
78.0087 1329741.2 13
78.0338 688353.5 7
78.0464 3498298.5 36
79.0542 18645024 193
80.0494 1023728 10
81.0335 673135.3 6
89.0386 6171515 64
90.0339 1351858.1 14
90.0465 2342490.2 24
91.0417 2151878 22
91.0543 41143604 427
92.0495 2359606.5 24
92.0621 720926.9 7
93.0574 46180248 479
94.0415 330690 3
95.0492 17497060 181
96.0445 370770.4 3
102.0465 209465.7 2
103.0543 1827700.8 18
104.0496 2235906.2 23
104.0621 237681.1 2
105.0448 9778873 101
106.0652 96252592 999
107.073 3393476.8 35
108.0808 672827.8 6
109.0646 358902.9 3
115.0543 5886736 61
116.0495 1193734.2 12
116.0623 176603.4 1
117.0574 3467124.5 35
118.0652 4162830.2 43
119.0366 753708.1 7
119.0729 362713 3
120.0808 1440411.1 14
128.0494 925608.8 9
128.062 808020.4 8
130.0652 2229838 23
131.0731 350573 3
132.0444 294401.5 3
132.081 222225.8 2
134.0962 217912.7 2
140.0497 223393.7 2
142.0653 697400.9 7
143.0735 289258.5 3
146.0599 795981.9 8
154.0647 202807.2 2
156.0806 215505.5 2
//
