ACCESSION: MSBNK-Eawag-EQ320003
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0gb9-9850000000-24da05acdd172bfde5f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.73
68.0495 C4H6N+ 1 68.0495 0.8
69.0335 C4H5O+ 1 69.0335 0.13
71.0493 C4H7O+ 1 71.0491 1.95
71.0855 C5H11+ 1 71.0855 -0.1
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.68
96.0808 C6H10N+ 1 96.0808 0.56
97.0649 C6H9O+ 1 97.0648 1.02
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.83
107.073 C7H9N+ 1 107.073 0.37
108.0808 C7H10N+ 1 108.0808 0.41
109.0648 C7H9O+ 1 109.0648 0.17
116.0495 C8H6N+ 1 116.0495 0.47
118.0652 C8H8N+ 1 118.0651 0.71
119.0604 C7H7N2+ 1 119.0604 -0.04
119.0857 C9H11+ 1 119.0855 1.54
120.0809 C8H10N+ 1 120.0808 0.78
121.0886 C8H11N+ 1 121.0886 0.32
130.0652 C9H8N+ 1 130.0651 0.8
132.0808 C9H10N+ 1 132.0808 -0.04
133.1012 C10H13+ 1 133.1012 0.55
134.0601 C8H8NO+ 1 134.06 0.59
134.0965 C9H12N+ 1 134.0964 0.48
136.1122 C9H14N+ 1 136.1121 0.84
143.0732 C10H9N+ 1 143.073 1.67
146.0964 C10H12N+ 1 146.0964 -0.04
148.1122 C10H14N+ 1 148.1121 0.7
158.0966 C11H12N+ 1 158.0964 0.79
160.0756 C10H10NO+ 1 160.0757 -0.25
161.0836 C10H11NO+ 1 161.0835 0.34
162.0914 C10H12NO+ 1 162.0913 0.55
174.0913 C11H12NO+ 1 174.0913 0
175.0992 C11H13NO+ 1 175.0992 0.37
176.1071 C11H14NO+ 1 176.107 0.57
176.1435 C12H18N+ 1 176.1434 0.93
186.1278 C13H16N+ 1 186.1277 0.61
189.1148 C12H15NO+ 1 189.1148 0.18
204.1385 C13H18NO+ 1 204.1383 1.03
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0022 1768180.1 3
68.0495 64749424 123
69.0335 523157568 999
71.0493 1466464.5 2
71.0855 2030814.4 3
91.0542 9649428 18
93.0699 844565.8 1
96.0808 86470064 165
97.0649 8641671 16
105.0699 5638152 10
106.0652 21728200 41
107.0492 810588.8 1
107.073 6585652.5 12
108.0808 38950788 74
109.0648 3553898.8 6
116.0495 2248805.5 4
118.0652 2859845.8 5
119.0604 1452955 2
119.0857 884685.1 1
120.0809 1366289.6 2
121.0886 6782899 12
130.0652 1359663.9 2
132.0808 1563410.8 2
133.1012 885106.6 1
134.0601 178726928 341
134.0965 30573978 58
136.1122 242656912 463
143.0732 961170.2 1
146.0964 1060862.6 2
148.1122 2833922.5 5
158.0966 28254614 53
160.0756 1298238.6 2
161.0836 3052245.8 5
162.0914 40793100 77
174.0913 1362354.1 2
175.0992 1479227 2
176.1071 11725577 22
176.1435 4685552.5 8
186.1278 5646511 10
189.1148 1344895.4 2
204.1385 441425536 842
//
