ACCESSION: MSBNK-Eawag-EA026007
RECORD_TITLE: Dimethenamide ESA; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$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$SPLASH: splash10-0ufr-0900000000-846efc593fcdc6dff6ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 1.06
65.0386 C5H5+ 1 65.0386 0.98
67.0543 C5H7+ 1 67.0542 0.8
70.995 C3H3S+ 1 70.995 0.6
73.0649 C4H9O+ 1 73.0648 1.62
77.0387 C6H5+ 1 77.0386 1.21
79.0543 C6H7+ 1 79.0542 0.67
80.0496 C5H6N+ 1 80.0495 1.43
81.0571 C5H7N+ 1 81.0573 -1.98
82.0651 C5H8N+ 1 82.0651 -0.31
83.0492 C5H7O+ 1 83.0491 0.35
85.0107 C4H5S+ 1 85.0106 0.85
91.0543 C7H7+ 1 91.0542 0.7
93.0574 C6H7N+ 1 93.0573 0.75
93.0699 C7H9+ 1 93.0699 0.36
94.0652 C6H8N+ 1 94.0651 0.9
95.073 C6H9N+ 1 95.073 0.73
97.0107 C5H5S+ 1 97.0106 0.33
98.0184 C5H6S+ 1 98.0185 -0.43
99.0264 C5H7S+ 1 99.0263 0.83
104.0494 C7H6N+ 1 104.0495 -0.92
105.0449 C6H5N2+ 1 105.0447 1.29
105.0574 C7H7N+ 1 105.0573 1.04
105.0698 C8H9+ 1 105.0699 -0.73
106.0652 C7H8N+ 1 106.0651 1.08
107.0731 C7H9N+ 1 107.073 1.02
107.0855 C8H11+ 1 107.0855 -0.44
108.0808 C7H10N+ 1 108.0808 0.69
110.0186 C6H6S+ 1 110.0185 1.34
111.0264 C6H7S+ 1 111.0263 0.83
112.0216 C5H6NS+ 1 112.0215 0.74
112.0342 C6H8S+ 1 112.0341 0.42
113.0294 C5H7NS+ 1 113.0294 -0.1
113.042 C6H9S+ 1 113.0419 0.2
114.0372 C5H8NS+ 1 114.0372 0.12
115.0545 C9H7+ 1 115.0542 1.94
117.0574 C8H7N+ 1 117.0573 0.59
117.0699 C9H9+ 1 117.0699 0.03
118.0652 C8H8N+ 1 118.0651 0.88
119.073 C8H9N+ 1 119.073 0.33
120.0808 C8H10N+ 1 120.0808 0.54
121.0889 C8H11N+ 1 121.0886 2.47
122.0966 C8H12N+ 1 122.0964 1.1
123.0265 C7H7S+ 1 123.0263 1.56
124.0216 C6H6NS+ 1 124.0215 0.43
124.0343 C7H8S+ 1 124.0341 1.43
124.0755 C7H10NO+ 1 124.0757 -1.45
125.0295 C6H7NS+ 1 125.0294 1.35
125.0421 C7H9S+ 1 125.0419 0.9
126.0373 C6H8NS+ 1 126.0372 0.66
127.0213 C6H7OS+ 1 127.0212 0.77
127.0451 C6H9NS+ 1 127.045 0.3
128.053 C6H10NS+ 1 128.0528 1.04
132.0808 C9H10N+ 1 132.0808 0.49
133.0886 C9H11N+ 1 133.0886 0.29
134.0965 C9H12N+ 1 134.0964 0.63
135.0264 C8H7S+ 1 135.0263 0.61
135.1043 C9H13N+ 1 135.1043 0.29
136.0214 C7H6NS+ 1 136.0215 -0.71
136.0346 C8H8S+ 1 136.0341 3.88
137.0295 C7H7NS+ 2 137.0294 0.72
137.0426 C8H9S+ 1 137.0419 4.61
138.0373 C7H8NS+ 1 138.0372 0.53
139.0451 C7H9NS+ 1 139.045 0.85
139.0576 C8H11S+ 1 139.0576 0.23
140.0529 C7H10NS+ 1 140.0528 0.09
148.0209 C8H6NS+ 1 148.0215 -4.1
148.1122 C10H14N+ 1 148.1121 1.04
149.042 C9H9S+ 1 149.0419 0.69
150.0373 C8H8NS+ 2 150.0372 0.89
150.0505 C9H10S+ 1 150.0498 4.71
151.0451 C8H9NS+ 2 151.045 0.45
152.0166 C7H6NOS+ 2 152.0165 1.04
152.0529 C8H10NS+ 1 152.0528 0.42
153.0361 C8H9OS+ 1 153.0369 -4.98
153.0609 C8H11NS+ 1 153.0607 1.69
154.0319 C7H8NOS+ 1 154.0321 -1.5
154.0681 C8H12NS+ 1 154.0685 -2.71
162.0915 C10H12NO+ 1 162.0913 1.05
164.053 C3H16O3S2+ 2 164.0535 -3.58
166.0321 C8H8NOS+ 2 166.0321 -0.25
166.0686 C9H12NS+ 1 166.0685 0.62
167.0395 C8H9NOS+ 1 167.0399 -2.31
167.0764 C9H13NS+ 1 167.0763 0.65
168.0478 C8H10NOS+ 1 168.0478 0.05
168.0843 C9H14NS+ 1 168.0841 0.79
176.1069 C11H14NO+ 1 176.107 -0.63
194.0634 C10H12NOS+ 2 194.0634 -0.06
208.0789 C11H14NOS+ 2 208.0791 -0.73
210.0975 C8H20NOS2+ 1 210.0981 -2.82
290.0727 C8H20NO6S2+ 1 290.0727 0.12
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
58.9951 11474.5 14
65.0386 10661.8 13
67.0543 17105 22
70.995 9020.7 11
73.0649 37560.9 48
77.0387 15244.7 19
79.0543 23810 30
80.0496 17945.2 23
81.0571 3307 4
82.0651 13888.7 17
83.0492 7984.9 10
85.0107 12474 16
91.0543 42403.9 54
93.0574 23102.5 29
93.0699 27193.2 35
94.0652 74574.3 96
95.073 91520 118
97.0107 68918.8 88
98.0184 8706.8 11
99.0264 43030.1 55
104.0494 12253.4 15
105.0449 5631.4 7
105.0574 26423 34
105.0698 23296.8 30
106.0652 23131.1 29
107.0731 12508.6 16
107.0855 9960.9 12
108.0808 46895 60
110.0186 8952.8 11
111.0264 328487.1 424
112.0216 19613.2 25
112.0342 73209.7 94
113.0294 26515.9 34
113.042 31241.5 40
114.0372 13661.2 17
115.0545 15100.1 19
117.0574 13101.8 16
117.0699 28547.8 36
118.0652 74593.5 96
119.073 167416.6 216
120.0808 71059.1 91
121.0889 8859.2 11
122.0966 24553.7 31
123.0265 14111.4 18
124.0216 39201.2 50
124.0343 21269.2 27
124.0755 5528 7
125.0295 104529.2 134
125.0421 179618.6 231
126.0373 547863.2 707
127.0213 19023.7 24
127.0451 53258 68
128.053 46016.2 59
132.0808 57521.8 74
133.0886 98179.1 126
134.0965 315456 407
135.0264 89227.1 115
135.1043 24746.3 31
136.0214 14512.9 18
136.0346 5077.8 6
137.0295 64232.1 82
137.0426 8973 11
138.0373 322813.8 416
139.0451 20922.8 27
139.0576 9925.5 12
140.0529 36284.2 46
148.0209 5392.7 6
148.1122 11436.7 14
149.042 81380.2 105
150.0373 130875.4 168
150.0505 18911.5 24
151.0451 150355.9 194
152.0166 402690.1 519
152.0529 773792.6 999
153.0361 3993.8 5
153.0609 26605.5 34
154.0319 5130.5 6
154.0681 10044.5 12
162.0915 8423.9 10
164.053 15993.1 20
166.0321 106538.9 137
166.0686 333041 429
167.0395 3935.9 5
167.0764 15610.1 20
168.0478 14180.2 18
168.0843 31109.4 40
176.1069 17721.7 22
194.0634 26516.3 34
208.0789 10909.3 14
210.0975 7185.7 9
290.0727 3122.1 4
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