ACCESSION: MSBNK-Eawag-EA026010
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-03xu-0790000000-0e53f14a9dd31e876ae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 0.12
82.0651 C5H8N+ 1 82.0651 -0.43
95.0728 C6H9N+ 1 95.073 -1.16
111.0263 C6H7S+ 1 111.0263 0.2
112.0341 C6H8S+ 1 112.0341 -0.2
113.0292 C5H7NS+ 1 113.0294 -1.25
113.0418 C6H9S+ 1 113.0419 -1.66
114.0369 C5H8NS+ 1 114.0372 -2.34
122.0967 C8H12N+ 1 122.0964 2.57
124.034 C7H8S+ 1 124.0341 -0.91
125.0419 C7H9S+ 1 125.0419 -0.14
126.0372 C6H8NS+ 1 126.0372 0.03
127.0212 C6H7OS+ 1 127.0212 -0.18
127.0451 C6H9NS+ 1 127.045 0.93
127.0576 C7H11S+ 1 127.0576 0.02
128.0528 C6H10NS+ 1 128.0528 -0.13
134.0964 C9H12N+ 1 134.0964 -0.12
135.0263 C8H7S+ 1 135.0263 0.17
135.1041 C9H13N+ 1 135.1043 -1.12
136.112 C9H14N+ 1 136.1121 -0.78
138.0372 C7H8NS+ 1 138.0372 -0.27
139.0578 C8H11S+ 1 139.0576 1.74
140.0528 C7H10NS+ 1 140.0528 -0.05
149.0421 C9H9S+ 1 149.0419 0.82
150.0371 C8H8NS+ 1 150.0372 -0.44
150.0497 C9H10S+ 1 150.0498 -0.22
151.045 C8H9NS+ 2 151.045 -0.14
151.0576 C9H11S+ 1 151.0576 0.15
152.0528 C8H10NS+ 1 152.0528 -0.11
153.0371 C8H9OS+ 1 153.0369 1.49
153.0603 C8H11NS+ 1 153.0607 -2.36
154.0678 C8H12NS+ 1 154.0685 -4.72
155.04 C7H9NOS+ 1 155.0399 0.41
162.022 C5H8NO3S+ 1 162.0219 0.18
162.0913 C10H12NO+ 1 162.0913 0
163.0992 C10H13NO+ 1 163.0992 0.46
164.107 C10H14NO+ 1 164.107 0.18
165.073 C10H13S+ 1 165.0732 -1.62
166.0686 C9H12NS+ 1 166.0685 0.44
167.0763 C9H13NS+ 1 167.0763 0.05
168.0476 C8H10NOS+ 1 168.0478 -0.84
168.0842 C9H14NS+ 1 168.0841 0.08
169.0557 C8H11NOS+ 1 169.0556 0.85
170.0633 C8H12NOS+ 1 170.0634 -0.6
176.107 C11H14NO+ 1 176.107 -0.23
177.1153 C11H15NO+ 1 177.1148 2.9
180.0481 C9H10NOS+ 2 180.0478 1.71
180.0844 C10H14NS+ 1 180.0841 1.52
192.0838 C11H14NS+ 1 192.0841 -1.7
194.0633 C10H12NOS+ 2 194.0634 -0.42
195.9577 C6N2O4S+ 1 195.9573 2
200.1106 C10H18NOS+ 1 200.1104 1.19
206.0633 C5H18O4S2+ 2 206.0641 -4.14
208.0789 C11H14NOS+ 2 208.0791 -0.58
209.087 C11H15NOS+ 1 209.0869 0.3
210.0947 C11H16NOS+ 1 210.0947 0.04
226.0896 C11H16NO2S+ 1 226.0896 -0.34
250.0202 C8H12NO4S2+ 1 250.0202 -0.31
272.0411 C11H14NO3S2+ 1 272.041 0.43
290.0516 C11H16NO4S2+ 1 290.0515 0.22
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
73.0648 61601.6 40
82.0651 21427.7 14
95.0728 1711.8 1
111.0263 47727.3 31
112.0341 23648.4 15
113.0292 3001.1 1
113.0418 4970.1 3
114.0369 2767.7 1
122.0967 1836 1
124.034 1613.3 1
125.0419 37383.5 24
126.0372 30751.6 20
127.0212 10005.4 6
127.0451 12496.8 8
127.0576 4763.3 3
128.0528 34649.1 22
134.0964 36308.8 23
135.0263 7915.2 5
135.1041 6515.3 4
136.112 6285.4 4
138.0372 30849.1 20
139.0578 2455.2 1
140.0528 5794.4 3
149.0421 3846.9 2
150.0371 17570.4 11
150.0497 96999 63
151.045 14641.1 9
151.0576 19583.2 12
152.0528 210347.3 138
153.0371 2071.5 1
153.0603 2797.1 1
154.0678 1652.4 1
155.04 5307.9 3
162.022 2198.1 1
162.0913 6789.7 4
163.0992 5647.3 3
164.107 9222.3 6
165.073 1750.9 1
166.0686 684454.2 449
167.0763 318094.2 208
168.0476 64566.1 42
168.0842 504847.4 331
169.0557 5436.1 3
170.0633 14645.8 9
176.107 41868.8 27
177.1153 1959.4 1
180.0481 1880.1 1
180.0844 3686.6 2
192.0838 4458.5 2
194.0633 45803 30
195.9577 2478.1 1
200.1106 2404.2 1
206.0633 3474.6 2
208.0789 9240.7 6
209.087 185934.5 122
210.0947 1522106.2 999
226.0896 39430.3 25
250.0202 6557.2 4
272.0411 8597.2 5
290.0516 1151499 755
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