ACCESSION: MSBNK-Eawag-EA025912
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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$SPLASH: splash10-01t9-1900000000-02c7fdc50b4f79b691db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.9
67.0542 C5H7+ 1 67.0542 0.2
70.995 C3H3S+ 1 70.995 0.6
73.0648 C4H9O+ 1 73.0648 -0.16
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 -0.08
80.0493 C5H6N+ 1 80.0495 -1.82
82.0651 C5H8N+ 1 82.0651 -0.56
85.0106 C4H5S+ 1 85.0106 -0.09
91.0541 C7H7+ 1 91.0542 -0.95
92.0494 C6H6N+ 1 92.0495 -0.28
93.0572 C6H7N+ 1 93.0573 -0.76
93.0699 C7H9+ 1 93.0699 -0.18
94.0651 C6H8N+ 1 94.0651 -0.17
95.0492 C6H7O+ 1 95.0491 1.04
95.0729 C6H9N+ 1 95.073 -0.32
97.0106 C5H5S+ 1 97.0106 0.02
98.0182 C5H6S+ 1 98.0185 -2.68
99.0262 C5H7S+ 1 99.0263 -0.58
101.0418 C5H9S+ 1 101.0419 -1.16
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 -0.23
105.0573 C7H7N+ 1 105.0573 0.09
106.0653 C7H8N+ 1 106.0651 1.36
107.0727 C7H9N+ 1 107.073 -2.25
107.0855 C8H11+ 1 107.0855 0.22
108.0807 C7H10N+ 1 108.0808 -0.52
109.0105 C6H5S+ 1 109.0106 -0.9
110.0602 C6H8NO+ 1 110.06 1.27
111.0263 C6H7S+ 1 111.0263 -0.07
112.0217 C5H6NS+ 1 112.0215 1.64
112.0341 C6H8S+ 1 112.0341 0.07
113.0295 C5H7NS+ 1 113.0294 0.87
113.042 C6H9S+ 1 113.0419 0.11
114.0371 C5H8NS+ 1 114.0372 -1.2
115.0545 C9H7+ 1 115.0542 2.38
117.0574 C8H7N+ 1 117.0573 1.19
117.0699 C9H9+ 1 117.0699 0.2
118.065 C8H8N+ 1 118.0651 -0.9
119.0728 C8H9N+ 1 119.073 -0.93
120.0443 C7H6NO+ 1 120.0444 -0.42
120.0808 C8H10N+ 1 120.0808 0.04
121.0103 C7H5S+ 1 121.0106 -2.87
121.0522 C7H7NO+ 1 121.0522 -0.37
122.0962 C8H12N+ 1 122.0964 -1.52
123.0137 C6H5NS+ 1 123.0137 0.15
124.0216 C6H6NS+ 1 124.0215 0.43
124.0341 C7H8S+ 1 124.0341 0.06
125.0297 C6H7NS+ 1 125.0294 2.87
125.0419 C7H9S+ 1 125.0419 0.02
126.0372 C6H8NS+ 1 126.0372 -0.21
127.0211 C6H7OS+ 1 127.0212 -0.73
127.0451 C6H9NS+ 1 127.045 0.22
128.0528 C6H10NS+ 1 128.0528 -0.76
129.0367 C6H9OS+ 1 129.0369 -1.1
132.0807 C9H10N+ 1 132.0808 -0.19
133.0886 C9H11N+ 1 133.0886 0.07
134.0964 C9H12N+ 1 134.0964 -0.42
135.1043 C9H13N+ 1 135.1043 0.14
136.0216 C7H6NS+ 1 136.0215 0.25
136.0336 C8H8S+ 1 136.0341 -3.7
137.0293 C7H7NS+ 1 137.0294 -0.38
138.0372 C7H8NS+ 1 138.0372 -0.05
139.0088 C6H5NOS+ 1 139.0086 1.32
139.0212 C7H7OS+ 1 139.0212 -0.3
139.0446 C7H9NS+ 1 139.045 -3.32
139.0578 C8H11S+ 1 139.0576 1.6
140.0529 C7H10NS+ 1 140.0528 0.52
149.042 C9H9S+ 1 149.0419 0.28
150.037 C8H8NS+ 1 150.0372 -1.38
151.045 C8H9NS+ 1 151.045 -0.01
151.0574 C9H11S+ 1 151.0576 -0.98
152.0164 C7H6NOS+ 1 152.0165 -0.34
152.0528 C8H10NS+ 1 152.0528 -0.5
153.0242 C7H7NOS+ 1 153.0243 -0.37
153.0607 C8H11NS+ 1 153.0607 -0.08
154.032 C7H8NOS+ 1 154.0321 -0.4
155.0395 C7H9NOS+ 1 155.0399 -3.07
160.0755 C10H10NO+ 1 160.0757 -0.88
161.0835 C10H11NO+ 1 161.0835 -0.34
166.0685 C9H12NS+ 1 166.0685 0.2
167.0763 C9H13NS+ 1 167.0763 0.05
168.084 C9H14NS+ 1 168.0841 -0.64
194.0637 C10H12NOS+ 1 194.0634 1.69
196.0789 C10H14NOS+ 1 196.0791 -0.87
240.0684 C11H14NO3S+ 1 240.0689 -2.04
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
65.0387 16463.5 4
67.0542 50780.8 14
70.995 12092.5 3
73.0648 242940.1 71
77.0386 95732.3 28
79.0542 108904.9 32
80.0493 14972.7 4
82.0651 31479 9
85.0106 48044.9 14
91.0541 36618 10
92.0494 48614.8 14
93.0572 88299.4 26
93.0699 36589.6 10
94.0651 344123.5 101
95.0492 13167.8 3
95.0729 171037.4 50
97.0106 104843.1 30
98.0182 16015.5 4
99.0262 132265.7 38
101.0418 17188.2 5
104.0495 123735.1 36
105.0447 35901.7 10
105.0573 279511.1 82
106.0653 26077.3 7
107.0727 9844.1 2
107.0855 12616.6 3
108.0807 48901.4 14
109.0105 33863.4 9
110.0602 46465.4 13
111.0263 1767483.8 520
112.0217 25417.9 7
112.0341 242662.4 71
113.0295 60494.7 17
113.042 204728.4 60
114.0371 12206.5 3
115.0545 16569.7 4
117.0574 17639.2 5
117.0699 15394.2 4
118.065 31070 9
119.0728 30741.4 9
120.0443 122797.3 36
120.0808 187985.5 55
121.0103 17256.2 5
121.0522 64354.9 18
122.0962 20994.6 6
123.0137 86702.7 25
124.0216 23000.8 6
124.0341 45375.2 13
125.0297 18836.5 5
125.0419 162449.6 47
126.0372 3392075.4 999
127.0211 105694.7 31
127.0451 96026.3 28
128.0528 73909.4 21
129.0367 58139.5 17
132.0807 112188.4 33
133.0886 163023.2 48
134.0964 129546.4 38
135.1043 155971.6 45
136.0216 115276.8 33
136.0336 16969 4
137.0293 32756.4 9
138.0372 1262916.1 371
139.0088 48736.4 14
139.0212 35340.1 10
139.0446 15932.8 4
139.0578 14241 4
140.0529 42530.6 12
149.042 22973.6 6
150.037 49734.1 14
151.045 69710 20
151.0574 44138.9 12
152.0164 128779.4 37
152.0528 373943.6 110
153.0242 91888.5 27
153.0607 136360.9 40
154.032 544166.5 160
155.0395 18806.5 5
160.0755 11350.5 3
161.0835 15891.9 4
166.0685 103949 30
167.0763 62185.3 18
168.084 229407.2 67
194.0637 17918 5
196.0789 18666.8 5
240.0684 48131.5 14
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