ACCESSION: MSBNK-Eawag-EA025906
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 75%; 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 259
CH$NAME: Dimethenamid OXA
CH$NAME: [(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H17NO4S
CH$EXACT_MASS: 271.0878
CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
CH$LINK: CAS
380412-59-9
CH$LINK: INCHIKEY
HOYCASTVMCEOTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290255
CH$LINK: COMPTOX
DTXSID4037530
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.0948
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951
MS$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$SPLASH: splash10-01t9-1900000000-95ac07651760b3d2ac34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.39
70.9948 C3H3S+ 1 70.995 -3.06
73.0648 C4H9O+ 1 73.0648 -0.29
77.0386 C6H5+ 1 77.0386 0.04
78.0463 C6H6+ 1 78.0464 -1.69
79.0542 C6H7+ 1 79.0542 0.04
80.0498 C5H6N+ 1 80.0495 4.3
82.0652 C5H8N+ 1 82.0651 1.15
85.0108 C4H5S+ 1 85.0106 1.44
91.0541 C7H7+ 1 91.0542 -0.95
92.0496 C6H6N+ 1 92.0495 1.24
93.0573 C6H7N+ 1 93.0573 -0.01
93.0701 C7H9+ 1 93.0699 2.61
94.0651 C6H8N+ 1 94.0651 0.05
95.073 C6H9N+ 1 95.073 -0.01
97.0106 C5H5S+ 1 97.0106 -0.59
98.0185 C5H6S+ 1 98.0185 0.48
99.0264 C5H7S+ 1 99.0263 1.44
101.0422 C5H9S+ 1 101.0419 2.4
104.0495 C7H6N+ 1 104.0495 -0.15
105.045 C6H5N2+ 1 105.0447 2.43
105.0573 C7H7N+ 1 105.0573 0.37
106.0648 C7H8N+ 1 106.0651 -3.26
107.0732 C7H9N+ 1 107.073 2.52
107.0855 C8H11+ 1 107.0855 -0.06
108.0808 C7H10N+ 1 108.0808 0.04
109.0111 C6H5S+ 1 109.0106 3.88
110.0605 C6H8NO+ 1 110.06 4
111.0263 C6H7S+ 1 111.0263 0.02
112.0216 C5H6NS+ 1 112.0215 0.12
112.0342 C6H8S+ 1 112.0341 0.33
113.0293 C5H7NS+ 1 113.0294 -0.72
113.042 C6H9S+ 1 113.0419 0.29
117.0699 C9H9+ 1 117.0699 0.37
118.0651 C8H8N+ 1 118.0651 -0.3
119.073 C8H9N+ 1 119.073 0.5
120.0444 C7H6NO+ 1 120.0444 0.41
120.0808 C8H10N+ 1 120.0808 -0.05
121.0102 C7H5S+ 1 121.0106 -4.03
121.0521 C7H7NO+ 1 121.0522 -1.03
122.0968 C8H12N+ 1 122.0964 3.06
123.0137 C6H5NS+ 1 123.0137 0.15
124.0216 C6H6NS+ 1 124.0215 0.83
124.0339 C7H8S+ 1 124.0341 -1.47
125.0297 C6H7NS+ 1 125.0294 2.71
125.042 C7H9S+ 1 125.0419 0.5
126.0372 C6H8NS+ 1 126.0372 -0.13
127.0212 C6H7OS+ 1 127.0212 -0.41
127.0451 C6H9NS+ 1 127.045 0.3
128.0529 C6H10NS+ 1 128.0528 0.03
129.0368 C6H9OS+ 1 129.0369 -0.79
132.0808 C9H10N+ 1 132.0808 0.49
133.0885 C9H11N+ 1 133.0886 -0.76
134.0964 C9H12N+ 1 134.0964 0.03
135.1043 C9H13N+ 1 135.1043 0.66
136.0217 C7H6NS+ 1 136.0215 1.5
136.0348 C8H8S+ 1 136.0341 4.83
137.0297 C7H7NS+ 1 137.0294 2.4
138.0372 C7H8NS+ 1 138.0372 0.02
139.009 C6H5NOS+ 1 139.0086 2.69
139.0213 C7H7OS+ 1 139.0212 0.77
139.0582 C8H11S+ 1 139.0576 4.12
140.0528 C7H10NS+ 1 140.0528 -0.62
149.0422 C9H9S+ 1 149.0419 1.89
150.0374 C8H8NS+ 1 150.0372 1.36
151.0449 C8H9NS+ 1 151.045 -0.61
151.0575 C9H11S+ 1 151.0576 -0.65
152.0164 C7H6NOS+ 1 152.0165 -0.14
152.0527 C8H10NS+ 1 152.0528 -0.7
153.0243 C7H7NOS+ 1 153.0243 0.16
153.0606 C8H11NS+ 1 153.0607 -0.73
154.0321 C7H8NOS+ 1 154.0321 -0.14
155.0404 C7H9NOS+ 1 155.0399 3.18
166.0684 C9H12NS+ 1 166.0685 -0.82
167.0763 C9H13NS+ 1 167.0763 0.17
168.084 C9H14NS+ 1 168.0841 -0.58
240.0678 C11H14NO3S+ 1 240.0689 -4.5
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
67.0543 62082 12
70.9948 29693.4 6
73.0648 415300.8 85
77.0386 153695.4 31
78.0463 22650 4
79.0542 171496.3 35
80.0498 26889.1 5
82.0652 54701.5 11
85.0108 65511.6 13
91.0541 59010.5 12
92.0496 75640.6 15
93.0573 144140.9 29
93.0701 23671.7 4
94.0651 506551.7 104
95.073 292687.7 60
97.0106 174026.8 35
98.0185 29076.3 6
99.0264 182019.3 37
101.0422 31887.4 6
104.0495 179115.2 37
105.045 61439.3 12
105.0573 494314.5 102
106.0648 31141.2 6
107.0732 20071.5 4
107.0855 41371.7 8
108.0808 79864.6 16
109.0111 47364.6 9
110.0605 68491.9 14
111.0263 2444372.4 505
112.0216 50722.8 10
112.0342 363940.5 75
113.0293 91964.5 19
113.042 333562.3 68
117.0699 27352.9 5
118.0651 55563.3 11
119.073 69363.1 14
120.0444 206003.5 42
120.0808 295546.5 61
121.0102 39912.8 8
121.0521 114659.7 23
122.0968 39217 8
123.0137 138836.5 28
124.0216 61038.5 12
124.0339 50232.3 10
125.0297 43696 9
125.042 249418.3 51
126.0372 4834016.3 999
127.0212 121252 25
127.0451 168959.3 34
128.0529 126981.4 26
129.0368 65025.1 13
132.0808 177260.9 36
133.0885 231821.2 47
134.0964 165241.5 34
135.1043 256228.7 52
136.0217 154957.1 32
136.0348 18201.8 3
137.0297 56749.9 11
138.0372 1727733.5 357
139.009 53169 10
139.0213 51100.4 10
139.0582 37405.9 7
140.0528 97764 20
149.0422 43449.4 8
150.0374 74324.2 15
151.0449 127836.9 26
151.0575 86846.1 17
152.0164 188111 38
152.0527 597175.5 123
153.0243 110291.3 22
153.0606 238514.3 49
154.0321 695051.6 143
155.0404 23167.8 4
166.0684 172809.5 35
167.0763 76416.8 15
168.084 363217.3 75
240.0678 83584.5 17
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