ACCESSION: MSBNK-Eawag-EA026013
RECORD_TITLE: Dimethenamide ESA; 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 260
CH$NAME: Dimethenamide ESA
CH$NAME: 2-[(2,4-Dimethyl-3-thienyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H19NO5S2
CH$EXACT_MASS: 321.0705
CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
CH$LINK: PUBCHEM
CID:6426850
CH$LINK: INCHIKEY
YMYKMSAZEZQEER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4932270
CH$LINK: COMPTOX
DTXSID50891445
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0777
MS$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$SPLASH: splash10-0ufr-0900000000-e4694310d3ed83bf5760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.38
65.0387 C5H5+ 1 65.0386 1.13
67.0543 C5H7+ 1 67.0542 0.5
70.9949 C3H3S+ 1 70.995 -1.94
73.0648 C4H9O+ 1 73.0648 0.39
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.55
80.0494 C5H6N+ 1 80.0495 -0.44
82.0652 C5H8N+ 1 82.0651 1.03
83.0492 C5H7O+ 1 83.0491 0.23
85.0107 C4H5S+ 1 85.0106 0.5
91.0543 C7H7+ 1 91.0542 0.48
93.0572 C6H7N+ 1 93.0573 -1.19
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 -0.06
95.073 C6H9N+ 1 95.073 0.41
97.0106 C5H5S+ 1 97.0106 0.02
98.0183 C5H6S+ 1 98.0185 -1.66
99.0263 C5H7S+ 1 99.0263 0.12
104.0495 C7H6N+ 1 104.0495 0.52
105.045 C6H5N2+ 1 105.0447 2.43
105.0574 C7H7N+ 1 105.0573 0.85
105.07 C8H9+ 1 105.0699 1.55
106.0652 C7H8N+ 1 106.0651 0.42
107.073 C7H9N+ 1 107.073 0.09
107.0856 C8H11+ 1 107.0855 0.78
108.0808 C7H10N+ 1 108.0808 0.32
110.0186 C6H6S+ 1 110.0185 0.7
111.0264 C6H7S+ 1 111.0263 0.56
112.0215 C5H6NS+ 1 112.0215 -0.06
112.0341 C6H8S+ 1 112.0341 -0.11
113.0294 C5H7NS+ 1 113.0294 -0.1
113.0419 C6H9S+ 1 113.0419 -0.51
114.0374 C5H8NS+ 1 114.0372 1.52
115.054 C9H7+ 1 115.0542 -1.71
117.0576 C8H7N+ 1 117.0573 2.56
117.0699 C9H9+ 1 117.0699 0.28
118.0652 C8H8N+ 1 118.0651 0.46
119.073 C8H9N+ 1 119.073 0.16
120.0808 C8H10N+ 1 120.0808 0.37
121.0885 C8H11N+ 1 121.0886 -0.5
122.0965 C8H12N+ 1 122.0964 0.69
123.0263 C7H7S+ 1 123.0263 0.43
124.0215 C6H6NS+ 1 124.0215 -0.05
124.034 C7H8S+ 1 124.0341 -1.31
124.0758 C7H10NO+ 1 124.0757 1.13
125.0295 C6H7NS+ 1 125.0294 0.71
125.042 C7H9S+ 1 125.0419 0.26
126.0372 C6H8NS+ 1 126.0372 0.19
127.0212 C6H7OS+ 1 127.0212 -0.49
127.045 C6H9NS+ 1 127.045 0.14
127.0575 C7H11S+ 1 127.0576 -0.45
128.0528 C6H10NS+ 1 128.0528 -0.05
132.0809 C9H10N+ 1 132.0808 0.94
133.0886 C9H11N+ 1 133.0886 -0.01
134.0965 C9H12N+ 1 134.0964 0.18
135.0263 C8H7S+ 1 135.0263 0.02
135.1042 C9H13N+ 1 135.1043 -0.08
136.0214 C7H6NS+ 1 136.0215 -1.3
137.0294 C7H7NS+ 2 137.0294 0.35
137.0422 C8H9S+ 1 137.0419 1.62
138.0373 C7H8NS+ 1 138.0372 0.39
139.0451 C7H9NS+ 1 139.045 0.28
139.0578 C8H11S+ 1 139.0576 1.38
140.0529 C7H10NS+ 1 140.0528 0.17
148.1121 C10H14N+ 1 148.1121 0.23
149.042 C9H9S+ 1 149.0419 0.49
150.0373 C8H8NS+ 2 150.0372 0.42
150.0497 C9H10S+ 1 150.0498 -0.62
151.045 C8H9NS+ 2 151.045 0.05
151.0573 C9H11S+ 1 151.0576 -1.71
152.0165 C7H6NOS+ 2 152.0165 0.19
152.0529 C8H10NS+ 1 152.0528 0.22
153.0366 C8H9OS+ 1 153.0369 -1.65
153.0607 C8H11NS+ 1 153.0607 -0.14
154.0688 C8H12NS+ 1 154.0685 2.23
162.0915 C10H12NO+ 1 162.0913 1.17
164.0534 C3H16O3S2+ 2 164.0535 -1.08
166.0322 C8H8NOS+ 2 166.0321 0.53
166.0685 C9H12NS+ 1 166.0685 -0.1
167.0403 C8H9NOS+ 2 167.0399 2.36
167.0762 C9H13NS+ 1 167.0763 -0.79
168.048 C8H10NOS+ 1 168.0478 1.66
168.0841 C9H14NS+ 1 168.0841 -0.4
176.107 C11H14NO+ 1 176.107 0.05
194.0636 C10H12NOS+ 2 194.0634 1.13
208.0788 C11H14NOS+ 2 208.0791 -1.3
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
58.995 4177.3 14
65.0387 3569.9 12
67.0543 5902.7 19
70.9949 3102.2 10
73.0648 16353.3 54
77.0386 6773.5 22
79.0543 7544.1 25
80.0494 3273.4 11
82.0652 4672.5 15
83.0492 2876.8 9
85.0107 5725 19
91.0543 14744.4 49
93.0572 5620.4 18
93.0699 10324.1 34
94.0651 28455.2 95
95.073 34477.4 115
97.0106 22406.3 75
98.0183 4078.7 13
99.0263 13891.9 46
104.0495 3311.4 11
105.045 1864.7 6
105.0574 9495.2 31
105.07 7514.7 25
106.0652 6819.8 22
107.073 4209.5 14
107.0856 4151.3 13
108.0808 19655.2 66
110.0186 2267.8 7
111.0264 127104.5 427
112.0215 7626.2 25
112.0341 26592.6 89
113.0294 8341.4 28
113.0419 9869.2 33
114.0374 4646.4 15
115.054 5436.3 18
117.0576 4064 13
117.0699 12430.7 41
118.0652 21095 70
119.073 62047.3 208
120.0808 22516.5 75
121.0885 2554 8
122.0965 7416.8 24
123.0263 7169.5 24
124.0215 15434.8 51
124.034 9880 33
124.0758 3241.9 10
125.0295 35753.8 120
125.042 68313.1 229
126.0372 202072.3 679
127.0212 7113.4 23
127.045 20576.6 69
127.0575 2584.9 8
128.0528 20195.2 67
132.0809 18348.5 61
133.0886 38070.4 128
134.0965 120756.6 406
135.0263 28961.6 97
135.1042 10441 35
136.0214 4327.5 14
137.0294 25674.7 86
137.0422 3602.8 12
138.0373 121032.2 406
139.0451 9076.6 30
139.0578 4683.3 15
140.0529 14061.2 47
148.1121 3885.2 13
149.042 30662.7 103
150.0373 45506 153
150.0497 5222.4 17
151.045 64363.6 216
151.0573 4358.3 14
152.0165 149360.8 502
152.0529 297083.5 999
153.0366 2060.9 6
153.0607 10887.6 36
154.0688 2820.9 9
162.0915 2733.2 9
164.0534 6282 21
166.0322 38347.8 128
166.0685 138564.7 465
167.0403 2636.1 8
167.0762 5920.5 19
168.048 3864 12
168.0841 13630.4 45
176.107 6232.9 20
194.0636 10223.1 34
208.0788 3723.8 12
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