ACCESSION: MSBNK-Eawag-EA026006
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0uxr-0900000000-7cc902b48c5d9f82d117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.65
65.0386 C5H5+ 1 65.0386 -0.1
67.0541 C5H7+ 1 67.0542 -2.63
73.0648 C4H9O+ 1 73.0648 0.67
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 1.31
80.0494 C5H6N+ 1 80.0495 -1.44
81.0571 C5H7N+ 1 81.0573 -1.86
82.0651 C5H8N+ 1 82.0651 -0.07
83.0492 C5H7O+ 1 83.0491 0.47
85.0105 C4H5S+ 1 85.0106 -2.09
91.0543 C7H7+ 1 91.0542 0.81
93.07 C7H9+ 1 93.0699 0.89
94.0652 C6H8N+ 1 94.0651 0.9
95.073 C6H9N+ 1 95.073 0.2
97.0108 C5H5S+ 1 97.0106 1.06
98.0187 C5H6S+ 1 98.0185 2.12
99.0264 C5H7S+ 1 99.0263 0.83
105.0574 C7H7N+ 1 105.0573 0.95
105.0701 C8H9+ 1 105.0699 1.74
106.065 C7H8N+ 1 106.0651 -1.18
107.0734 C7H9N+ 1 107.073 3.82
107.0857 C8H11+ 1 107.0855 1.9
108.0807 C7H10N+ 1 108.0808 -0.33
111.0263 C6H7S+ 1 111.0263 0.47
112.0214 C5H6NS+ 1 112.0215 -1.31
112.0341 C6H8S+ 1 112.0341 0.15
113.0293 C5H7NS+ 1 113.0294 -0.72
113.0421 C6H9S+ 1 113.0419 0.9
114.0373 C5H8NS+ 1 114.0372 1.08
115.0537 C9H7+ 1 115.0542 -4.14
117.0699 C9H9+ 1 117.0699 0.46
118.065 C8H8N+ 1 118.0651 -0.64
119.073 C8H9N+ 1 119.073 0.58
120.0808 C8H10N+ 1 120.0808 0.12
121.089 C8H11N+ 1 121.0886 3.63
122.0965 C8H12N+ 1 122.0964 0.94
123.0262 C7H7S+ 1 123.0263 -0.47
124.0217 C6H6NS+ 1 124.0215 1.64
124.0342 C7H8S+ 1 124.0341 0.78
125.0294 C6H7NS+ 1 125.0294 0.55
125.042 C7H9S+ 1 125.0419 0.34
126.0372 C6H8NS+ 1 126.0372 0.19
127.0213 C6H7OS+ 1 127.0212 0.38
127.045 C6H9NS+ 1 127.045 0.07
127.0575 C7H11S+ 1 127.0576 -0.85
128.0529 C6H10NS+ 1 128.0528 0.42
132.0808 C9H10N+ 1 132.0808 0.03
133.0887 C9H11N+ 1 133.0886 0.37
134.0965 C9H12N+ 1 134.0964 0.4
135.0264 C8H7S+ 1 135.0263 0.46
135.1042 C9H13N+ 1 135.1043 -0.23
136.034 C8H8S+ 1 136.0341 -1.05
137.0294 C7H7NS+ 1 137.0294 -0.01
137.0426 C8H9S+ 1 137.0419 4.61
138.0373 C7H8NS+ 1 138.0372 0.46
139.0451 C7H9NS+ 1 139.045 0.49
139.058 C8H11S+ 1 139.0576 2.75
140.0529 C7H10NS+ 1 140.0528 0.17
148.1125 C10H14N+ 1 148.1121 2.66
149.042 C9H9S+ 1 149.0419 0.28
150.0373 C8H8NS+ 2 150.0372 0.36
150.0497 C9H10S+ 1 150.0498 -0.35
151.0205 C8H7OS+ 1 151.0212 -4.85
151.0451 C8H9NS+ 2 151.045 0.52
151.058 C9H11S+ 1 151.0576 2.6
152.0165 C7H6NOS+ 2 152.0165 0.58
152.0529 C8H10NS+ 1 152.0528 0.35
153.0609 C8H11NS+ 1 153.0607 1.23
154.0683 C8H12NS+ 1 154.0685 -1.08
162.0913 C10H12NO+ 1 162.0913 -0.13
163.0998 C10H13NO+ 1 163.0992 3.71
164.052 CH14N3O2S2+ 1 164.0522 -1.31
164.107 C10H14NO+ 1 164.107 0.3
166.0318 C8H8NOS+ 1 166.0321 -2.12
166.0686 C9H12NS+ 1 166.0685 0.38
167.0397 C8H9NOS+ 1 167.0399 -1.47
167.0764 C9H13NS+ 1 167.0763 0.53
168.0476 C8H10NOS+ 1 168.0478 -0.84
168.0842 C9H14NS+ 1 168.0841 0.08
169.0556 C8H11NOS+ 1 169.0556 0.26
176.107 C11H14NO+ 1 176.107 -0.06
180.084 C10H14NS+ 1 180.0841 -0.7
192.0839 C11H14NS+ 1 192.0841 -1.49
194.0635 C10H12NOS+ 2 194.0634 0.3
195.9564 C6N2O4S+ 1 195.9573 -4.49
208.0791 C11H14NOS+ 2 208.0791 0.23
210.0947 C11H16NOS+ 1 210.0947 0.04
290.0611 C7H18N2O6S2+ 1 290.0601 3.41
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
58.9949 11718.2 9
65.0386 4002.7 3
67.0541 7353.7 6
73.0648 75313.4 62
77.0386 7070.7 5
79.0543 17606.9 14
80.0494 3944.3 3
81.0571 3824 3
82.0651 24066.9 19
83.0492 12386.5 10
85.0105 8858.1 7
91.0543 21992.9 18
93.07 20173.8 16
94.0652 35987.1 29
95.073 63487.6 52
97.0108 31469.7 26
98.0187 3724 3
99.0264 27297.2 22
105.0574 5609.9 4
105.0701 15011.8 12
106.065 9817.3 8
107.0734 4906.8 4
107.0857 7776.4 6
108.0807 32777.9 27
111.0263 347753.1 288
112.0214 14188.8 11
112.0341 106901.9 88
113.0293 34932.2 28
113.0421 41999.4 34
114.0373 21066.3 17
115.0537 4233.9 3
117.0699 24847.2 20
118.065 29312.9 24
119.073 73699.3 61
120.0808 49967.7 41
121.089 8965.5 7
122.0965 22162.8 18
123.0262 7958.4 6
124.0217 10410.9 8
124.0342 29740.3 24
125.0294 83623.4 69
125.042 223387.2 185
126.0372 493958 409
127.0213 44491.7 36
127.045 82667.2 68
127.0575 11383.6 9
128.0529 102984.7 85
132.0808 31431.9 26
133.0887 89531.1 74
134.0965 468344.9 387
135.0264 90861 75
135.1042 62626.1 51
136.034 4038.5 3
137.0294 32455.5 26
137.0426 8658 7
138.0373 352267.9 291
139.0451 30778.1 25
139.058 11236.2 9
140.0529 39948 33
148.1125 14577.3 12
149.042 90230.4 74
150.0373 102323.2 84
150.0497 85309.6 70
151.0205 8082.5 6
151.0451 101022.2 83
151.058 35932.6 29
152.0165 307446.8 254
152.0529 1206057.8 999
153.0609 43770.2 36
154.0683 16752 13
162.0913 13879.1 11
163.0998 5038.4 4
164.052 8851.8 7
164.107 4020 3
166.0318 92716.7 76
166.0686 880065.7 728
167.0397 18472.8 15
167.0764 143149.6 118
168.0476 65723.3 54
168.0842 234413.1 194
169.0556 6394 5
176.107 46048.8 38
180.084 4272.8 3
192.0839 5114.2 4
194.0635 98307.3 81
195.9564 5683.2 4
208.0791 17526.9 14
210.0947 54805.7 45
290.0611 22237.7 18
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