ACCESSION: MSBNK-Eawag-EA026005
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-014i-0910000000-4855badd9a93fa63d594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0649 C4H9O+ 1 73.0648 1.08
82.0652 C5H8N+ 1 82.0651 0.78
83.0493 C5H7O+ 1 83.0491 2.39
91.054 C7H7+ 1 91.0542 -2.6
93.0699 C7H9+ 1 93.0699 0.14
94.0654 C6H8N+ 1 94.0651 2.49
95.073 C6H9N+ 1 95.073 0.94
97.0104 C5H5S+ 1 97.0106 -2.45
99.0263 C5H7S+ 1 99.0263 0.53
107.085 C8H11+ 1 107.0855 -4.45
108.0808 C7H10N+ 1 108.0808 0.5
111.0264 C6H7S+ 1 111.0263 0.74
112.0342 C6H8S+ 1 112.0341 1.05
113.0293 C5H7NS+ 1 113.0294 -0.37
113.0419 C6H9S+ 1 113.0419 0.02
114.0373 C5H8NS+ 1 114.0372 0.56
117.07 C9H9+ 1 117.0699 1.14
118.0654 C8H8N+ 1 118.0651 2.58
119.0731 C8H9N+ 1 119.073 1.67
120.0807 C8H10N+ 1 120.0808 -0.38
122.0966 C8H12N+ 1 122.0964 1.34
124.0342 C7H8S+ 1 124.0341 0.78
125.0295 C6H7NS+ 1 125.0294 0.87
125.042 C7H9S+ 1 125.0419 0.58
126.0373 C6H8NS+ 1 126.0372 0.58
126.0499 C7H10S+ 1 126.0498 0.77
127.0213 C6H7OS+ 1 127.0212 1.08
127.0451 C6H9NS+ 1 127.045 0.93
127.0576 C7H11S+ 1 127.0576 -0.14
128.053 C6H10NS+ 1 128.0528 0.96
129.0365 C6H9OS+ 1 129.0369 -2.5
132.0805 C9H10N+ 1 132.0808 -1.78
133.0886 C9H11N+ 1 133.0886 0.07
134.0965 C9H12N+ 1 134.0964 0.63
135.0262 C8H7S+ 1 135.0263 -0.43
135.1044 C9H13N+ 1 135.1043 0.88
136.0341 C8H8S+ 1 136.0341 -0.53
136.112 C9H14N+ 1 136.1121 -0.48
137.0289 C7H7NS+ 1 137.0294 -3.44
137.0418 C8H9S+ 1 137.0419 -0.79
138.0373 C7H8NS+ 1 138.0372 0.68
139.0451 C7H9NS+ 1 139.045 0.2
139.0576 C8H11S+ 1 139.0576 0.16
140.053 C7H10NS+ 1 140.0528 0.74
148.1123 C10H14N+ 1 148.1121 1.38
149.042 C9H9S+ 1 149.0419 0.35
150.0371 C8H8NS+ 1 150.0372 -0.84
150.0499 C9H10S+ 1 150.0498 0.65
151.045 C8H9NS+ 2 151.045 0.05
151.0576 C9H11S+ 1 151.0576 0.35
152.0168 C7H6NOS+ 2 152.0165 1.97
152.053 C8H10NS+ 1 152.0528 0.74
153.0368 C8H9OS+ 1 153.0369 -0.21
153.0608 C8H11NS+ 1 153.0607 1.03
154.0323 C7H8NOS+ 1 154.0321 0.9
154.0685 C8H12NS+ 1 154.0685 0.15
155.0406 C7H9NOS+ 1 155.0399 4.09
162.0914 C10H12NO+ 1 162.0913 0.43
163.0996 C10H13NO+ 1 163.0992 2.85
164.0515 CH14N3O2S2+ 1 164.0522 -4.05
164.1072 C10H14NO+ 1 164.107 1.22
166.0687 C9H12NS+ 1 166.0685 1.22
167.0398 C8H9NOS+ 2 167.0399 -0.76
167.0764 C9H13NS+ 1 167.0763 0.71
168.0478 C8H10NOS+ 1 168.0478 0.47
168.0842 C9H14NS+ 1 168.0841 0.44
169.0557 C8H11NOS+ 1 169.0556 0.44
170.0638 C8H12NOS+ 1 170.0634 2.28
176.1071 C11H14NO+ 1 176.107 0.51
177.1155 C11H15NO+ 1 177.1148 3.98
180.0481 C9H10NOS+ 2 180.0478 1.83
192.0832 C11H14NS+ 1 192.0841 -4.88
194.0635 C10H12NOS+ 2 194.0634 0.56
206.0645 C5H18O4S2+ 1 206.0641 1.83
208.0794 C5H20O4S2+ 2 208.0798 -1.65
209.087 C11H15NOS+ 1 209.0869 0.49
210.0949 C11H16NOS+ 1 210.0947 0.94
224.0738 C11H14NO2S+ 2 224.074 -0.83
226.0897 C11H16NO2S+ 1 226.0896 0.28
290.052 C11H16NO4S2+ 1 290.0515 1.77
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
73.0649 120915.9 74
82.0652 66581.5 41
83.0493 7355 4
91.054 6901.6 4
93.0699 8837 5
94.0654 11291 6
95.073 25667.9 15
97.0104 10268.9 6
99.0263 11190.8 6
107.085 4386.2 2
108.0808 20686.9 12
111.0264 304757.2 188
112.0342 115800.5 71
113.0293 28388.3 17
113.0419 39596.5 24
114.0373 20971.2 12
117.07 9661.6 5
118.0654 5303.7 3
119.0731 21755.1 13
120.0807 19540.8 12
122.0966 15476.6 9
124.0342 16359.5 10
125.0295 33556.6 20
125.042 163239.6 100
126.0373 289643.1 178
126.0499 15955.9 9
127.0213 51851.3 31
127.0451 79169.6 48
127.0576 17840.6 11
128.053 137773.6 85
129.0365 5095.8 3
132.0805 10163.2 6
133.0886 33879.5 20
134.0965 371076.6 228
135.0262 60850.9 37
135.1044 59527.2 36
136.0341 4129 2
136.112 18527.7 11
137.0289 12601.9 7
137.0418 8054.3 4
138.0373 267075.4 164
139.0451 19421.2 11
139.0576 12765.5 7
140.053 31123.9 19
148.1123 10168.2 6
149.042 63677.7 39
150.0371 84204.2 51
150.0499 229934.5 141
151.045 51390.7 31
151.0576 67295.7 41
152.0168 108722.8 67
152.053 1194728.2 737
153.0368 8037.5 4
153.0608 36928.3 22
154.0323 7691.7 4
154.0685 18084.3 11
155.0406 4912.8 3
162.0914 22952.8 14
163.0996 14055.4 8
164.0515 5037.7 3
164.1072 18408.4 11
166.0687 1618949.4 999
167.0398 51550.7 31
167.0764 619923.5 382
168.0478 196507.1 121
168.0842 887776 547
169.0557 24107.5 14
170.0638 8913.2 5
176.1071 110235.8 68
177.1155 6054.7 3
180.0481 7783.7 4
192.0832 8652.6 5
194.0635 182560.8 112
206.0645 7842 4
208.0794 21267.3 13
209.087 67814.9 41
210.0949 737957.7 455
224.0738 9524.4 5
226.0897 27581.4 17
290.052 120340.4 74
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