ACCESSION: MSBNK-Eawag-EA025413
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-0h00-1900000000-bf9a5312654d23ffce62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.31
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.7
70.995 C3H3S+ 1 70.995 -0.25
73.0648 C4H9O+ 1 73.0648 -0.43
76.9788 C2H2ClO+ 1 76.9789 -0.63
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 -0.15
79.0542 C6H7+ 1 79.0542 0.17
82.0651 C5H8N+ 1 82.0651 -0.31
85.0106 C4H5S+ 1 85.0106 -0.32
91.0542 C7H7+ 1 91.0542 -0.29
93.0572 C6H7N+ 1 93.0573 -0.65
93.0699 C7H9+ 1 93.0699 -0.18
94.0651 C6H8N+ 1 94.0651 -0.27
95.0729 C6H9N+ 1 95.073 -0.22
97.0106 C5H5S+ 1 97.0106 -0.28
99.0263 C5H7S+ 1 99.0263 -0.48
101.0419 C5H9S+ 1 101.0419 0.02
104.0493 C7H6N+ 1 104.0495 -1.3
105.0448 C6H5N2+ 1 105.0447 0.43
105.0573 C7H7N+ 1 105.0573 -0.29
106.0651 C7H8N+ 1 106.0651 -0.34
107.0855 C8H11+ 1 107.0855 -0.25
108.0807 C7H10N+ 1 108.0808 -0.52
109.0107 C6H5S+ 1 109.0106 0.11
110.0184 C6H6S+ 1 110.0185 -0.48
111.0263 C6H7S+ 1 111.0263 -0.16
112.0215 C5H6NS+ 1 112.0215 -0.15
112.0341 C6H8S+ 1 112.0341 -0.29
113.0293 C5H7NS+ 1 113.0294 -0.37
113.0419 C6H9S+ 1 113.0419 -0.42
117.0572 C8H7N+ 1 117.0573 -0.77
117.0698 C9H9+ 1 117.0699 -0.74
118.0652 C8H8N+ 1 118.0651 0.29
119.0729 C8H9N+ 1 119.073 -0.76
120.0807 C8H10N+ 1 120.0808 -0.46
122.0966 C8H12N+ 1 122.0964 1.43
123.0263 C7H7S+ 1 123.0263 0.1
124.0214 C6H6NS+ 1 124.0215 -1.02
124.0341 C7H8S+ 1 124.0341 -0.51
125.0293 C6H7NS+ 1 125.0294 -0.25
125.0419 C7H9S+ 1 125.0419 -0.46
126.0372 C6H8NS+ 1 126.0372 -0.29
127.0212 C6H7OS+ 2 127.0212 -0.49
127.045 C6H9NS+ 1 127.045 -0.56
127.0575 C7H11S+ 1 127.0576 -0.93
128.0528 C6H10NS+ 1 128.0528 -0.44
129.0368 C6H9OS+ 2 129.0369 -0.87
133.0886 C9H11N+ 1 133.0886 -0.16
134.0964 C9H12N+ 1 134.0964 -0.49
135.0262 C8H7S+ 1 135.0263 -1.02
135.1042 C9H13N+ 1 135.1043 -0.52
136.0215 C7H6NS+ 1 136.0215 -0.05
136.0339 C8H8S+ 1 136.0341 -1.34
137.0293 C7H7NS+ 1 137.0294 -0.38
138.0372 C7H8NS+ 1 138.0372 -0.19
139.045 C7H9NS+ 1 139.045 -0.23
139.0576 C8H11S+ 1 139.0576 -0.2
140.0527 C7H10NS+ 1 140.0528 -0.76
144.9874 C6H6ClS+ 1 144.9873 0.72
149.0419 C9H9S+ 1 149.0419 -0.59
150.0372 C8H8NS+ 1 150.0372 -0.18
151.0449 C8H9NS+ 1 151.045 -1.07
151.0576 C9H11S+ 1 151.0576 -0.12
152.0164 C7H6NOS+ 1 152.0165 -0.21
152.0528 C8H10NS+ 1 152.0528 -0.18
153.0242 C7H7NOS+ 1 153.0243 -0.43
153.0606 C8H11NS+ 1 153.0607 -0.34
154.032 C7H8NOS+ 1 154.0321 -0.66
154.0685 C8H12NS+ 1 154.0685 -0.3
158.0367 C7H9ClNO+ 2 158.0367 0.08
166.0319 C8H8NOS+ 1 166.0321 -0.97
166.0685 C9H12NS+ 1 166.0685 -0.22
167.0762 C9H13NS+ 1 167.0763 -0.73
168.0841 C9H14NS+ 1 168.0841 -0.22
171.9982 C7H7ClNS+ 2 171.9982 0.03
186.0137 C8H9ClNS+ 2 186.0139 -0.99
244.0556 C11H15ClNOS+ 1 244.0557 -0.61
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
58.9949 24746.2 30
65.0386 21773.2 27
67.0542 55190.1 68
70.995 10133.8 12
73.0648 49668.7 62
76.9788 30322.2 37
77.0386 48397.5 60
78.0464 24547 30
79.0542 27871.8 34
82.0651 11957.9 14
85.0106 15946.3 19
91.0542 24696.8 30
93.0572 23636.2 29
93.0699 27460.2 34
94.0651 102653.8 128
95.0729 161145.7 201
97.0106 44147.3 55
99.0263 54713.4 68
101.0419 16352.3 20
104.0493 20095.9 25
105.0448 12064.1 15
105.0573 44409.4 55
106.0651 22058.3 27
107.0855 8675.2 10
108.0807 42571.6 53
109.0107 5462.8 6
110.0184 14339.1 17
111.0263 799390.2 999
112.0215 12957.5 16
112.0341 71390.1 89
113.0293 23071.9 28
113.0419 68910 86
117.0572 19270.6 24
117.0698 20893.5 26
118.0652 32458.5 40
119.0729 23751.4 29
120.0807 108977.7 136
122.0966 5433.4 6
123.0263 19228 24
124.0214 41933.3 52
124.0341 32484.6 40
125.0293 42929.4 53
125.0419 76844.4 96
126.0372 741004.2 926
127.0212 16485.4 20
127.045 52975.5 66
127.0575 19661.3 24
128.0528 144254 180
129.0368 22169.5 27
133.0886 7594.1 9
134.0964 77266.9 96
135.0262 10509.1 13
135.1042 79003.4 98
136.0215 38362.9 47
136.0339 8187.1 10
137.0293 106831.9 133
138.0372 394411.1 492
139.045 9610.2 12
139.0576 10398.6 12
140.0527 30155.7 37
144.9874 5401.2 6
149.0419 5785.5 7
150.0372 120326.9 150
151.0449 30068 37
151.0576 39257.5 49
152.0164 211586.7 264
152.0528 343299.1 429
153.0242 131874.7 164
153.0606 71561.4 89
154.032 33587.5 41
154.0685 24037 30
158.0367 7654.4 9
166.0319 37527.8 46
166.0685 27336.7 34
167.0762 14154.3 17
168.0841 220481.9 275
171.9982 5602.8 7
186.0137 31836.5 39
244.0556 9338.3 11
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