ACCESSION: MSBNK-Eawag-EA025905
RECORD_TITLE: Dimethenamid OXA; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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$SPLASH: splash10-0hki-0900000000-cb7276785639daf5f3eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
73.0648 C4H9O+ 1 73.0648 0.12
77.0387 C6H5+ 1 77.0386 1.08
79.0542 C6H7+ 1 79.0542 0.04
85.0106 C4H5S+ 1 85.0106 -0.09
91.0541 C7H7+ 1 91.0542 -1.17
92.0495 C6H6N+ 1 92.0495 0.81
93.0573 C6H7N+ 1 93.0573 0.32
93.0701 C7H9+ 1 93.0699 2.08
94.0652 C6H8N+ 1 94.0651 0.47
95.073 C6H9N+ 1 95.073 0.73
97.0108 C5H5S+ 1 97.0106 1.78
99.0265 C5H7S+ 1 99.0263 1.94
101.0421 C5H9S+ 1 101.0419 1.01
104.0495 C7H6N+ 1 104.0495 0.71
105.0574 C7H7N+ 1 105.0573 0.56
108.0806 C7H10N+ 1 108.0808 -1.44
111.0263 C6H7S+ 1 111.0263 0.47
112.0342 C6H8S+ 1 112.0341 0.33
113.0293 C5H7NS+ 1 113.0294 -0.72
113.042 C6H9S+ 1 113.0419 0.2
114.0371 C5H8NS+ 1 114.0372 -0.76
117.0699 C9H9+ 1 117.0699 0.28
119.0734 C8H9N+ 1 119.073 4.03
120.0444 C7H6NO+ 1 120.0444 0.08
120.0807 C8H10N+ 1 120.0808 -0.96
121.052 C7H7NO+ 1 121.0522 -1.7
122.0964 C8H12N+ 1 122.0964 -0.62
123.0136 C6H5NS+ 1 123.0137 -0.66
124.0216 C6H6NS+ 1 124.0215 0.11
124.0337 C7H8S+ 1 124.0341 -3.65
125.0421 C7H9S+ 1 125.0419 0.98
126.0372 C6H8NS+ 1 126.0372 0.34
127.0212 C6H7OS+ 1 127.0212 0.22
127.0451 C6H9NS+ 1 127.045 0.77
127.0576 C7H11S+ 1 127.0576 0.1
128.0529 C6H10NS+ 1 128.0528 0.57
129.0368 C6H9OS+ 1 129.0369 -0.1
132.0809 C9H10N+ 1 132.0808 1.02
133.0886 C9H11N+ 1 133.0886 -0.23
134.0966 C9H12N+ 1 134.0964 1.6
135.1043 C9H13N+ 1 135.1043 0.44
136.0213 C7H6NS+ 1 136.0215 -1.52
137.0299 C7H7NS+ 1 137.0294 3.71
138.0373 C7H8NS+ 1 138.0372 0.46
139.0213 C7H7OS+ 1 139.0212 0.56
139.0582 C8H11S+ 1 139.0576 4.04
140.0527 C7H10NS+ 1 140.0528 -0.9
149.0417 C9H9S+ 1 149.0419 -1.93
150.0367 C8H8NS+ 1 150.0372 -3.51
151.0447 C8H9NS+ 1 151.045 -2.26
151.0576 C9H11S+ 1 151.0576 0.28
152.0168 C7H6NOS+ 1 152.0165 1.97
152.0528 C8H10NS+ 1 152.0528 -0.11
153.0243 C7H7NOS+ 1 153.0243 0.29
153.0607 C8H11NS+ 1 153.0607 0.18
154.0321 C7H8NOS+ 1 154.0321 -0.07
155.0396 C7H9NOS+ 1 155.0399 -1.98
156.048 C7H10NOS+ 1 156.0478 1.34
160.0756 C10H10NO+ 1 160.0757 -0.38
166.0686 C9H12NS+ 1 166.0685 0.38
167.0765 C9H13NS+ 1 167.0763 0.89
168.0841 C9H14NS+ 1 168.0841 0.02
178.0689 C10H12NS+ 1 178.0685 2.15
179.0395 C9H9NOS+ 1 179.0399 -2.6
194.0636 C10H12NOS+ 1 194.0634 0.92
196.0793 C10H14NOS+ 1 196.0791 1.17
212.0738 C10H14NO2S+ 1 212.074 -0.59
240.069 C11H14NO3S+ 1 240.0689 0.25
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
67.0542 38315.6 9
73.0648 617517.1 152
77.0387 62790.6 15
79.0542 118004.6 29
85.0106 51617.9 12
91.0541 54652.3 13
92.0495 31049.2 7
93.0573 29696.2 7
93.0701 82419.7 20
94.0652 305241.5 75
95.073 162559.1 40
97.0108 60762.1 15
99.0265 121258.3 30
101.0421 47928.8 11
104.0495 150702.5 37
105.0574 308249.1 76
108.0806 78697.5 19
111.0263 2704666.6 669
112.0342 332115.1 82
113.0293 119219.1 29
113.042 525744.4 130
114.0371 54340.7 13
117.0699 42675 10
119.0734 28532.3 7
120.0444 177229.6 43
120.0807 184884 45
121.052 31112.1 7
122.0964 47924.2 11
123.0136 55963.5 13
124.0216 33625.3 8
124.0337 62740 15
125.0421 294592.6 72
126.0372 4037653.8 999
127.0212 160043.1 39
127.0451 154530.3 38
127.0576 67088.6 16
128.0529 174194.3 43
129.0368 137323 33
132.0809 162953 40
133.0886 291505.1 72
134.0966 122499 30
135.1043 426456 105
136.0213 89622.2 22
137.0299 45449.1 11
138.0373 2198858.1 544
139.0213 102241.8 25
139.0582 42457.6 10
140.0527 121131.8 29
149.0417 57305.5 14
150.0367 44862.2 11
151.0447 78113.9 19
151.0576 189969.8 47
152.0168 165142.7 40
152.0528 575324.2 142
153.0243 155790.8 38
153.0607 291649.1 72
154.0321 1796519.2 444
155.0396 47844.8 11
156.048 71704.7 17
160.0756 24655 6
166.0686 630592.9 156
167.0765 279408.7 69
168.0841 1708259.8 422
178.0689 48060 11
179.0395 33997.2 8
194.0636 154983.5 38
196.0793 226124.9 55
212.0738 91316.8 22
240.069 1410716.5 349
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