ACCESSION: MSBNK-Eawag-EA026011
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-014i-0910000000-2b742c732f97b11b49d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 0.39
82.0652 C5H8N+ 1 82.0651 0.54
83.049 C5H7O+ 1 83.0491 -1.22
91.0541 C7H7+ 1 91.0542 -1.94
93.0699 C7H9+ 1 93.0699 0.04
94.0651 C6H8N+ 1 94.0651 -0.06
95.0729 C6H9N+ 1 95.073 -0.22
97.0107 C5H5S+ 1 97.0106 0.44
99.0264 C5H7S+ 1 99.0263 1.13
106.0648 C7H8N+ 1 106.0651 -3.16
107.0858 C8H11+ 1 107.0855 2.74
108.0808 C7H10N+ 1 108.0808 0.41
111.0263 C6H7S+ 1 111.0263 0.38
112.0341 C6H8S+ 1 112.0341 -0.2
113.0294 C5H7NS+ 1 113.0294 0.6
113.0419 C6H9S+ 1 113.0419 -0.16
114.0373 C5H8NS+ 1 114.0372 0.91
117.0699 C9H9+ 1 117.0699 0.37
118.065 C8H8N+ 1 118.0651 -1.32
119.0729 C8H9N+ 1 119.073 -0.59
120.0808 C8H10N+ 1 120.0808 0.62
121.0887 C8H11N+ 1 121.0886 0.49
122.0964 C8H12N+ 1 122.0964 -0.05
124.0342 C7H8S+ 1 124.0341 0.87
125.0295 C6H7NS+ 1 125.0294 1.03
125.042 C7H9S+ 1 125.0419 0.18
126.0372 C6H8NS+ 1 126.0372 0.03
126.0495 C7H10S+ 1 126.0498 -2.08
127.0211 C6H7OS+ 1 127.0212 -0.57
127.0451 C6H9NS+ 1 127.045 0.38
127.0576 C7H11S+ 1 127.0576 -0.38
128.0529 C6H10NS+ 1 128.0528 0.34
132.0808 C9H10N+ 1 132.0808 0.34
133.0886 C9H11N+ 1 133.0886 -0.23
134.0965 C9H12N+ 1 134.0964 0.18
135.0263 C8H7S+ 1 135.0263 -0.06
135.1043 C9H13N+ 1 135.1043 0.36
136.0338 C8H8S+ 1 136.0341 -2.45
136.1121 C9H14N+ 1 136.1121 0.4
137.0297 C7H7NS+ 2 137.0294 2.69
137.0416 C8H9S+ 1 137.0419 -2.25
138.0372 C7H8NS+ 1 138.0372 0.17
139.045 C7H9NS+ 1 139.045 -0.3
139.0576 C8H11S+ 1 139.0576 0.02
140.0529 C7H10NS+ 1 140.0528 0.24
148.1122 C10H14N+ 1 148.1121 0.7
149.042 C9H9S+ 1 149.0419 0.22
150.0372 C8H8NS+ 2 150.0372 0.29
150.0498 C9H10S+ 1 150.0498 0.18
151.0212 C8H7OS+ 1 151.0212 -0.01
151.045 C8H9NS+ 2 151.045 -0.01
151.0576 C9H11S+ 1 151.0576 0.35
152.0165 C7H6NOS+ 2 152.0165 0.12
152.0529 C8H10NS+ 1 152.0528 0.42
153.0607 C8H11NS+ 1 153.0607 -0.08
154.0319 C7H8NOS+ 1 154.0321 -1.44
154.0683 C8H12NS+ 1 154.0685 -1.34
162.0915 C10H12NO+ 1 162.0913 0.8
163.0993 C10H13NO+ 1 163.0992 0.52
164.053 C3H16O3S2+ 2 164.0535 -3.28
164.107 C10H14NO+ 1 164.107 -0.06
166.0686 C9H12NS+ 1 166.0685 0.5
167.04 C8H9NOS+ 2 167.0399 0.32
167.0763 C9H13NS+ 1 167.0763 0.11
168.0477 C8H10NOS+ 1 168.0478 -0.13
168.0842 C9H14NS+ 1 168.0841 0.08
169.0556 C8H11NOS+ 1 169.0556 -0.1
170.0632 C8H12NOS+ 1 170.0634 -1.18
176.107 C11H14NO+ 1 176.107 0.22
180.0479 C9H10NOS+ 2 180.0478 0.71
180.0845 C10H14NS+ 1 180.0841 1.91
192.0841 C11H14NS+ 2 192.0841 -0.04
194.0634 C10H12NOS+ 2 194.0634 0.04
206.0631 C5H18O4S2+ 2 206.0641 -4.72
208.0788 C11H14NOS+ 2 208.0791 -1.4
209.0869 C11H15NOS+ 1 209.0869 0.26
210.0949 C11H16NOS+ 1 210.0947 0.8
224.074 C11H14NO2S+ 2 224.074 0.33
226.0899 C11H16NO2S+ 1 226.0896 1.03
290.0511 C11H16NO4S2+ 1 290.0515 -1.37
290.0734 C8H20NO6S2+ 1 290.0727 2.67
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
73.0648 52800.4 69
82.0652 29338.9 38
83.049 2579.4 3
91.0541 1998.1 2
93.0699 4919.8 6
94.0651 4991.9 6
95.0729 10835.4 14
97.0107 2288 3
99.0264 8228.8 10
106.0648 1742.3 2
107.0858 2466.4 3
108.0808 9665.9 12
111.0263 130371.5 172
112.0341 46983 62
113.0294 10666.7 14
113.0419 20517.6 27
114.0373 8697.2 11
117.0699 4954.2 6
118.065 5727.7 7
119.0729 11356.5 15
120.0808 9542.6 12
121.0887 3879.1 5
122.0964 7110.2 9
124.0342 7879.8 10
125.0295 13161.7 17
125.042 84206.5 111
126.0372 130529.6 172
126.0495 9379.3 12
127.0211 21393.2 28
127.0451 30896.3 40
127.0576 9092.4 12
128.0529 63032.5 83
132.0808 5781.7 7
133.0886 10630.9 14
134.0965 168565 222
135.0263 27237.2 36
135.1043 28336.8 37
136.0338 1620 2
136.1121 8299.6 10
137.0297 4258 5
137.0416 2884.7 3
138.0372 115960.8 153
139.045 9078.9 12
139.0576 5396.7 7
140.0529 16764.2 22
148.1122 5510.8 7
149.042 30016 39
150.0372 37711.2 49
150.0498 119794.2 158
151.0212 2482.1 3
151.045 24160.1 31
151.0576 30546.9 40
152.0165 48833.2 64
152.0529 570103.6 753
153.0607 17177.5 22
154.0319 4202 5
154.0683 6705.5 8
162.0915 9890.8 13
163.0993 8065.6 10
164.053 4716.1 6
164.107 6045.2 7
166.0686 755523.6 999
167.04 23498.7 31
167.0763 286786.6 379
168.0477 92320.6 122
168.0842 403579.3 533
169.0556 11568.5 15
170.0632 5974.2 7
176.107 48591.3 64
180.0479 3382.7 4
180.0845 2840.9 3
192.0841 4516.7 5
194.0634 88901.1 117
206.0631 2900.7 3
208.0788 10204.2 13
209.0869 32409.2 42
210.0949 356214.9 471
224.074 8247.3 10
226.0899 7851.7 10
290.0511 43283.3 57
290.0734 6524.1 8
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