ACCESSION: MSBNK-Eawag-EA026004
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-03xu-0790000000-42d2a62ef3e49d8efc6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0649 C4H9O+ 1 73.0648 1.21
82.0652 C5H8N+ 1 82.0651 1.15
93.0694 C7H9+ 1 93.0699 -4.91
111.0264 C6H7S+ 1 111.0263 0.74
112.0342 C6H8S+ 1 112.0341 0.69
113.0299 C5H7NS+ 1 113.0294 4.5
113.0421 C6H9S+ 1 113.0419 1.35
125.0421 C7H9S+ 1 125.0419 0.9
126.0374 C6H8NS+ 1 126.0372 1.22
127.0213 C6H7OS+ 1 127.0212 0.77
127.0449 C6H9NS+ 1 127.045 -0.8
127.0575 C7H11S+ 1 127.0576 -1.01
128.0529 C6H10NS+ 1 128.0528 0.57
129.0368 C6H9OS+ 1 129.0369 -0.56
134.0966 C9H12N+ 1 134.0964 1.15
135.0265 C8H7S+ 1 135.0263 1.57
135.1045 C9H13N+ 1 135.1043 2.21
136.1124 C9H14N+ 1 136.1121 2.16
137.0425 C8H9S+ 1 137.0419 4.1
138.0373 C7H8NS+ 1 138.0372 1.04
139.057 C8H11S+ 1 139.0576 -4.23
140.0533 C7H10NS+ 1 140.0528 3.45
149.0419 C9H9S+ 1 149.0419 -0.19
150.037 C8H8NS+ 1 150.0372 -1.44
150.0499 C9H10S+ 1 150.0498 0.98
151.0451 C8H9NS+ 2 151.045 0.19
151.0577 C9H11S+ 1 151.0576 0.74
152.053 C8H10NS+ 1 152.0528 0.68
153.0368 C8H9OS+ 1 153.0369 -0.47
153.0607 C8H11NS+ 1 153.0607 0.18
155.0401 C7H9NOS+ 1 155.0399 1.06
162.0916 C10H12NO+ 1 162.0913 1.79
163.0991 C10H13NO+ 1 163.0992 -0.34
164.1071 C10H14NO+ 1 164.107 0.67
165.0727 C10H13S+ 1 165.0732 -3.14
166.0687 C9H12NS+ 1 166.0685 1.52
167.0765 C9H13NS+ 1 167.0763 1.01
168.0479 C8H10NOS+ 1 168.0478 0.53
168.0843 C9H14NS+ 1 168.0841 0.91
169.0563 C8H11NOS+ 1 169.0556 3.93
170.0638 C8H12NOS+ 1 170.0634 2.23
176.1071 C11H14NO+ 1 176.107 0.62
192.0842 C11H14NS+ 2 192.0841 0.17
194.0636 C10H12NOS+ 2 194.0634 1.18
195.9565 C6N2O4S+ 1 195.9573 -4.23
206.064 C5H18O4S2+ 2 206.0641 -0.4
208.0796 C5H20O4S2+ 2 208.0798 -0.54
209.0871 C11H15NOS+ 1 209.0869 1.16
210.0951 C11H16NOS+ 1 210.0947 1.85
224.0742 C11H14NO2S+ 2 224.074 1.18
226.0896 C11H16NO2S+ 1 226.0896 -0.07
250.02 C8H12NO4S2+ 1 250.0202 -0.91
272.0414 C11H14NO3S2+ 1 272.041 1.61
290.0518 C11H16NO4S2+ 1 290.0515 0.81
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
73.0649 110828.4 35
82.0652 47428.2 15
93.0694 3380 1
111.0264 91829.4 29
112.0342 52518.9 16
113.0299 5757 1
113.0421 8628.5 2
125.0421 71162.9 22
126.0374 59707.7 19
127.0213 14785.8 4
127.0449 24470.7 7
127.0575 9903.5 3
128.0529 66221.6 21
129.0368 4723.1 1
134.0966 71161.2 22
135.0265 13459.5 4
135.1045 12876.1 4
136.1124 11639.2 3
137.0425 4332.2 1
138.0373 56954.6 18
139.057 5612.5 1
140.0533 9051.2 2
149.0419 11351.8 3
150.037 23701.8 7
150.0499 205890.3 65
151.0451 28980.9 9
151.0577 31679.2 10
152.053 391666.9 124
153.0368 5053.3 1
153.0607 7548.5 2
155.0401 8364.4 2
162.0916 13185.9 4
163.0991 10788.4 3
164.1071 19497.8 6
165.0727 4634.7 1
166.0687 1360879.5 433
167.0765 615576.3 196
168.0479 137006.9 43
168.0843 990538.6 315
169.0563 13993 4
170.0638 30490.5 9
176.1071 84519.5 26
192.0842 12568.5 4
194.0636 98484.4 31
195.9565 7126.1 2
206.064 6398.3 2
208.0796 16258.1 5
209.0871 375149.7 119
210.0951 3133768.2 999
224.0742 7640.9 2
226.0896 84438.5 26
250.02 9118.2 2
272.0414 20917.7 6
290.0518 2312455.7 737
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