ACCESSION: MSBNK-Eawag-EA025407
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 254
CH$NAME: Dimethenamid-P
CH$NAME: 2-chloranyl-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0741
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS
87674-68-8
CH$LINK: PUBCHEM
CID:91744
CH$LINK: INCHIKEY
JLYFCTQDENRSOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82842
CH$LINK: COMPTOX
DTXSID4032376
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0w4i-1900000000-78cb956bb4003ba0b176
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.38
65.0387 C5H5+ 1 65.0386 1.59
67.0542 C5H7+ 1 67.0542 -0.84
70.9949 C3H3S+ 1 70.995 -1.66
73.0648 C4H9O+ 1 73.0648 -0.16
76.9788 C2H2ClO+ 1 76.9789 -0.37
77.0385 C6H5+ 1 77.0386 -0.86
78.0463 C6H6+ 1 78.0464 -1.3
79.0543 C6H7+ 1 79.0542 1.31
82.0651 C5H8N+ 1 82.0651 -0.07
85.0107 C4H5S+ 1 85.0106 0.97
91.0542 C7H7+ 1 91.0542 -0.4
93.0575 C6H7N+ 1 93.0573 1.6
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 -0.17
95.0729 C6H9N+ 1 95.073 -1.06
97.0107 C5H5S+ 1 97.0106 0.23
99.0263 C5H7S+ 1 99.0263 -0.48
101.0422 C5H9S+ 1 101.0419 2
104.0494 C7H6N+ 1 104.0495 -1.02
105.0448 C6H5N2+ 1 105.0447 1
105.0573 C7H7N+ 1 105.0573 -0.01
106.0649 C7H8N+ 1 106.0651 -2.03
107.0851 C8H11+ 1 107.0855 -4.08
108.0807 C7H10N+ 1 108.0808 -0.52
109.0109 C6H5S+ 1 109.0106 2.68
110.0186 C6H6S+ 1 110.0185 0.79
111.0263 C6H7S+ 1 111.0263 -0.16
112.0216 C5H6NS+ 1 112.0215 0.21
112.034 C6H8S+ 1 112.0341 -0.74
113.0292 C5H7NS+ 1 113.0294 -1.78
113.0419 C6H9S+ 1 113.0419 -0.25
117.0573 C8H7N+ 1 117.0573 0.25
117.0699 C9H9+ 1 117.0699 -0.14
118.0653 C8H8N+ 1 118.0651 1.31
118.0776 C9H10+ 1 118.0777 -0.78
119.0727 C8H9N+ 1 119.073 -1.77
120.0807 C8H10N+ 1 120.0808 -0.71
122.0965 C8H12N+ 1 122.0964 0.36
123.0265 C7H7S+ 1 123.0263 1.4
124.0217 C6H6NS+ 1 124.0215 0.91
124.034 C7H8S+ 1 124.0341 -0.75
125.0291 C6H7NS+ 1 125.0294 -1.93
125.0419 C7H9S+ 1 125.0419 -0.38
126.0371 C6H8NS+ 1 126.0372 -0.53
127.0213 C6H7OS+ 2 127.0212 0.77
127.045 C6H9NS+ 1 127.045 -0.25
128.0528 C6H10NS+ 1 128.0528 -0.44
129.0371 C6H9OS+ 2 129.0369 1.61
134.0964 C9H12N+ 1 134.0964 -0.27
135.0263 C8H7S+ 1 135.0263 -0.06
135.1041 C9H13N+ 1 135.1043 -0.82
136.0214 C7H6NS+ 1 136.0215 -1.37
136.0347 C8H8S+ 1 136.0341 4.1
137.0292 C7H7NS+ 1 137.0294 -1.47
138.0371 C7H8NS+ 1 138.0372 -0.99
139.0446 C7H9NS+ 1 139.045 -3.25
140.0528 C7H10NS+ 1 140.0528 -0.05
150.0371 C8H8NS+ 1 150.0372 -0.58
151.0448 C8H9NS+ 1 151.045 -1.6
151.0573 C9H11S+ 1 151.0576 -1.77
152.0164 C7H6NOS+ 1 152.0165 -0.14
152.0528 C8H10NS+ 1 152.0528 -0.44
153.0241 C7H7NOS+ 1 153.0243 -0.89
153.0606 C8H11NS+ 1 153.0607 -0.34
154.0318 C7H8NOS+ 1 154.0321 -1.89
154.0686 C8H12NS+ 1 154.0685 0.99
166.0318 C8H8NOS+ 1 166.0321 -2.06
166.0684 C9H12NS+ 1 166.0685 -0.52
167.0764 C9H13NS+ 1 167.0763 0.29
168.0841 C9H14NS+ 1 168.0841 -0.46
186.0145 C8H9ClNS+ 1 186.0139 3.2
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
58.995 35869.5 35
65.0387 30720 30
67.0542 71973.3 71
70.9949 23120.8 22
73.0648 78830.7 77
76.9788 39453.4 38
77.0385 69714.7 68
78.0463 25043.2 24
79.0543 45044.2 44
82.0651 12865.9 12
85.0107 21297.2 21
91.0542 33396.7 32
93.0575 38193.7 37
93.0699 48094.1 47
94.0651 149910.8 148
95.0729 244908.5 241
97.0107 55296 54
99.0263 72191.4 71
101.0422 22709.8 22
104.0494 28607.5 28
105.0448 15701.2 15
105.0573 64899.2 64
106.0649 25356.2 25
107.0851 10192.7 10
108.0807 47994.1 47
109.0109 13474.7 13
110.0186 20645.7 20
111.0263 1011302 999
112.0216 12471.5 12
112.034 108404.6 107
113.0292 19908.1 19
113.0419 63787.5 63
117.0573 29390.2 29
117.0699 26183.8 25
118.0653 38995.7 38
118.0776 12013.5 11
119.0727 44383.2 43
120.0807 139688.7 137
122.0965 26026 25
123.0265 26812.3 26
124.0217 56537.8 55
124.034 60641.9 59
125.0291 49852.8 49
125.0419 105202.3 103
126.0371 937654.8 926
127.0213 22515.6 22
127.045 60342.5 59
128.0528 191438.6 189
129.0371 22634.9 22
134.0964 97396.6 96
135.0263 28465.5 28
135.1041 129533.9 127
136.0214 55845.5 55
136.0347 14394.4 14
137.0292 119333 117
138.0371 472870.3 467
139.0446 11977.8 11
140.0528 40685.5 40
150.0371 166669.3 164
151.0448 49734.5 49
151.0573 61799.9 61
152.0164 318536.9 314
152.0528 463037.8 457
153.0241 201044.6 198
153.0606 103892.2 102
154.0318 46160.3 45
154.0686 33820.4 33
166.0318 58699 57
166.0684 41521.9 41
167.0764 27316.5 26
168.0841 309216.8 305
186.0145 23926.6 23
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