ACCESSION: MSBNK-Eawag-EA026012
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0uxr-0900000000-e6f50c88fef652800de6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 2.25
65.0386 C5H5+ 1 65.0386 -0.1
73.0648 C4H9O+ 1 73.0648 0.53
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.55
82.0652 C5H8N+ 1 82.0651 0.42
83.0492 C5H7O+ 1 83.0491 0.59
85.0108 C4H5S+ 1 85.0106 1.56
91.0543 C7H7+ 1 91.0542 1.35
93.07 C7H9+ 1 93.0699 1.54
94.0651 C6H8N+ 1 94.0651 0.05
95.073 C6H9N+ 1 95.073 0.41
97.0107 C5H5S+ 1 97.0106 0.85
99.0264 C5H7S+ 1 99.0263 1.13
105.0574 C7H7N+ 1 105.0573 1.33
105.0699 C8H9+ 1 105.0699 0.03
106.0652 C7H8N+ 1 106.0651 0.89
107.0855 C8H11+ 1 107.0855 -0.62
108.0808 C7H10N+ 1 108.0808 0.13
111.0264 C6H7S+ 1 111.0263 0.65
112.0216 C5H6NS+ 1 112.0215 0.3
112.0342 C6H8S+ 1 112.0341 0.69
113.0294 C5H7NS+ 1 113.0294 0.6
113.042 C6H9S+ 1 113.0419 0.46
114.0373 C5H8NS+ 1 114.0372 0.73
117.0699 C9H9+ 1 117.0699 0.2
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.16
120.0808 C8H10N+ 1 120.0808 0.2
121.0885 C8H11N+ 1 121.0886 -0.91
122.0966 C8H12N+ 1 122.0964 1.43
123.0259 C7H7S+ 1 123.0263 -3.31
124.0216 C6H6NS+ 1 124.0215 0.03
124.0341 C7H8S+ 1 124.0341 -0.34
124.0754 C7H10NO+ 1 124.0757 -2.02
125.0294 C6H7NS+ 1 125.0294 0.47
125.042 C7H9S+ 1 125.0419 0.5
126.0372 C6H8NS+ 1 126.0372 0.34
127.0213 C6H7OS+ 1 127.0212 0.61
127.0451 C6H9NS+ 1 127.045 0.22
127.0575 C7H11S+ 1 127.0576 -1.01
128.0529 C6H10NS+ 1 128.0528 0.42
132.0807 C9H10N+ 1 132.0808 -0.72
133.0887 C9H11N+ 1 133.0886 0.37
134.0965 C9H12N+ 1 134.0964 0.4
135.0263 C8H7S+ 1 135.0263 0.31
135.1042 C9H13N+ 1 135.1043 -0.15
136.022 C7H6NS+ 2 136.0215 3.26
136.1119 C9H14N+ 1 136.1121 -1.66
137.0294 C7H7NS+ 2 137.0294 0.43
137.0421 C8H9S+ 1 137.0419 1.18
138.0372 C7H8NS+ 1 138.0372 0.31
139.0451 C7H9NS+ 1 139.045 0.42
139.0576 C8H11S+ 1 139.0576 -0.06
140.0529 C7H10NS+ 1 140.0528 0.09
148.0215 C8H6NS+ 1 148.0215 -0.45
148.1121 C10H14N+ 1 148.1121 0.43
149.042 C9H9S+ 1 149.0419 0.49
150.0372 C8H8NS+ 2 150.0372 0.29
150.0498 C9H10S+ 1 150.0498 0.25
151.0211 C8H7OS+ 1 151.0212 -1.01
151.0451 C8H9NS+ 2 151.045 0.25
151.0576 C9H11S+ 1 151.0576 0.21
152.0165 C7H6NOS+ 2 152.0165 0.06
152.0529 C8H10NS+ 1 152.0528 0.55
153.0607 C8H11NS+ 1 153.0607 -0.14
154.0324 C7H8NOS+ 1 154.0321 1.61
154.0687 C8H12NS+ 1 154.0685 1.58
162.0915 C10H12NO+ 1 162.0913 0.68
164.0538 C3H16O3S2+ 1 164.0535 1.42
165.073 C10H13S+ 1 165.0732 -1.74
166.0322 C8H8NOS+ 2 166.0321 0.65
166.0685 C9H12NS+ 1 166.0685 0.26
167.0398 C8H9NOS+ 2 167.0399 -0.64
167.0764 C9H13NS+ 1 167.0763 0.47
168.0478 C8H10NOS+ 1 168.0478 0.23
168.0842 C9H14NS+ 1 168.0841 0.2
176.1071 C11H14NO+ 1 176.107 0.91
194.0634 C10H12NOS+ 2 194.0634 -0.06
208.0796 C5H20O4S2+ 2 208.0798 -0.69
210.0947 C11H16NOS+ 1 210.0947 -0.1
290.0599 C7H18N2O6S2+ 1 290.0601 -0.52
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
58.9951 2862.3 5
65.0386 1574.3 2
73.0648 36461 69
77.0386 3686 6
79.0543 6147.3 11
82.0652 11385.7 21
83.0492 5188.2 9
85.0108 5260.6 9
91.0543 9108.2 17
93.07 8807.4 16
94.0651 15138.8 28
95.073 30200 57
97.0107 9224.5 17
99.0264 9636.1 18
105.0574 3594.3 6
105.0699 4503.9 8
106.0652 2295.2 4
107.0855 4283.2 8
108.0808 13221.7 25
111.0264 151651.7 287
112.0216 4808.5 9
112.0342 51758.8 98
113.0294 12709.4 24
113.042 19894.1 37
114.0373 6515.9 12
117.0699 8743.5 16
118.0651 9337.6 17
119.073 35296.2 66
120.0808 18548 35
121.0885 3569.2 6
122.0966 6724.9 12
123.0259 3109 5
124.0216 3998.2 7
124.0341 10594.8 20
124.0754 2449.1 4
125.0294 33447.6 63
125.042 96380.7 182
126.0372 225329.3 427
127.0213 18322.5 34
127.0451 34435.2 65
127.0575 5783.7 10
128.0529 47256.5 89
132.0807 14025.2 26
133.0887 33357.4 63
134.0965 199981.2 379
135.0263 42103.2 79
135.1042 25710.3 48
136.022 2009.5 3
136.1119 3527.5 6
137.0294 13389.8 25
137.0421 4672.1 8
138.0372 142178.1 269
139.0451 11167.6 21
139.0576 6226.5 11
140.0529 18725.9 35
148.0215 1639.3 3
148.1121 4816.9 9
149.042 40054 75
150.0372 45904.1 87
150.0498 34285.1 65
151.0211 3272.1 6
151.0451 49877.8 94
151.0576 15439.3 29
152.0165 128142.6 243
152.0529 526668.3 999
153.0607 17403.5 33
154.0324 3728.3 7
154.0687 6712 12
162.0915 8037.3 15
164.0538 3499.5 6
165.073 1648 3
166.0322 43092.1 81
166.0685 376089.9 713
167.0398 11760 22
167.0764 56356.7 106
168.0478 25485.1 48
168.0842 97239.2 184
176.1071 21886.8 41
194.0634 45791.8 86
208.0796 7225.1 13
210.0947 22989.3 43
290.0599 8294.6 15
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