ACCESSION: MSBNK-Eawag-EA025911
RECORD_TITLE: Dimethenamid OXA; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0hki-0900000000-8c0ace64cf60b521700e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.7
73.0648 C4H9O+ 1 73.0648 -0.02
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 -0.21
85.0105 C4H5S+ 1 85.0106 -1.74
91.0543 C7H7+ 1 91.0542 0.7
92.0496 C6H6N+ 1 92.0495 0.92
93.0572 C6H7N+ 1 93.0573 -1.4
93.0699 C7H9+ 1 93.0699 0.68
94.0652 C6H8N+ 1 94.0651 0.26
95.073 C6H9N+ 1 95.073 0.2
97.0107 C5H5S+ 1 97.0106 0.44
99.0263 C5H7S+ 1 99.0263 0.02
101.0419 C5H9S+ 1 101.0419 -0.08
104.0496 C7H6N+ 1 104.0495 1
105.0448 C6H5N2+ 1 105.0447 1.1
105.0573 C7H7N+ 1 105.0573 0.09
105.0695 C8H9+ 1 105.0699 -3.49
107.0857 C8H11+ 1 107.0855 1.71
108.0807 C7H10N+ 1 108.0808 -0.33
111.0263 C6H7S+ 1 111.0263 0.02
112.0216 C5H6NS+ 1 112.0215 0.66
112.0341 C6H8S+ 1 112.0341 -0.2
113.0294 C5H7NS+ 1 113.0294 0.43
113.042 C6H9S+ 1 113.0419 0.64
114.0369 C5H8NS+ 1 114.0372 -2.43
117.0701 C9H9+ 1 117.0699 2.25
118.0648 C8H8N+ 1 118.0651 -2.93
119.0729 C8H9N+ 1 119.073 -0.26
120.0443 C7H6NO+ 1 120.0444 -0.42
120.0809 C8H10N+ 1 120.0808 0.78
121.0522 C7H7NO+ 1 121.0522 -0.13
122.0965 C8H12N+ 1 122.0964 0.94
123.0138 C6H5NS+ 1 123.0137 0.72
124.0216 C6H6NS+ 1 124.0215 0.51
124.034 C7H8S+ 1 124.0341 -0.91
125.0419 C7H9S+ 1 125.0419 -0.3
126.0372 C6H8NS+ 1 126.0372 0.03
127.0211 C6H7OS+ 1 127.0212 -0.57
127.045 C6H9NS+ 1 127.045 -0.17
127.0575 C7H11S+ 1 127.0576 -1.16
128.0529 C6H10NS+ 1 128.0528 0.18
129.0368 C6H9OS+ 1 129.0369 -0.1
132.0808 C9H10N+ 1 132.0808 0.11
133.0886 C9H11N+ 1 133.0886 -0.16
134.0965 C9H12N+ 1 134.0964 0.26
135.1043 C9H13N+ 1 135.1043 0.29
136.0216 C7H6NS+ 1 136.0215 0.1
136.0346 C8H8S+ 1 136.0341 3.8
137.0295 C7H7NS+ 1 137.0294 1.23
138.0372 C7H8NS+ 1 138.0372 0.1
139.0088 C6H5NOS+ 1 139.0086 1.32
139.0212 C7H7OS+ 1 139.0212 -0.16
139.045 C7H9NS+ 1 139.045 -0.08
139.0575 C8H11S+ 1 139.0576 -0.63
140.0528 C7H10NS+ 1 140.0528 -0.41
149.0419 C9H9S+ 1 149.0419 -0.39
150.0375 C8H8NS+ 1 150.0372 1.76
151.0451 C8H9NS+ 1 151.045 0.58
151.0576 C9H11S+ 1 151.0576 0.08
152.0165 C7H6NOS+ 1 152.0165 0.39
152.0528 C8H10NS+ 1 152.0528 -0.18
153.0242 C7H7NOS+ 1 153.0243 -0.63
153.0607 C8H11NS+ 1 153.0607 -0.14
154.0321 C7H8NOS+ 1 154.0321 -0.2
155.04 C7H9NOS+ 1 155.0399 0.54
156.0477 C7H10NOS+ 1 156.0478 -0.33
160.0757 C10H10NO+ 1 160.0757 0.06
161.0827 C10H11NO+ 1 161.0835 -4.88
163.0452 C9H9NS+ 1 163.045 1.03
166.0685 C9H12NS+ 1 166.0685 0.14
167.0764 C9H13NS+ 1 167.0763 0.53
168.0841 C9H14NS+ 1 168.0841 -0.4
178.0689 C10H12NS+ 1 178.0685 2.38
194.0634 C10H12NOS+ 1 194.0634 -0.01
196.0789 C10H14NOS+ 1 196.0791 -0.72
198.0951 C10H16NOS+ 1 198.0947 1.76
200.0376 C8H10NO3S+ 1 200.0376 0.25
212.0741 C10H14NO2S+ 1 212.074 0.77
240.0689 C11H14NO3S+ 1 240.0689 -0.13
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
67.0542 20760.3 6
73.0648 496915.8 157
77.0386 38671.4 12
79.0542 89176.4 28
85.0105 21165.8 6
91.0543 18241.6 5
92.0496 24998.8 7
93.0572 20299.9 6
93.0699 34693.7 11
94.0652 203490.1 64
95.073 135571.2 43
97.0107 50789.4 16
99.0263 69927.2 22
101.0419 18062 5
104.0496 85478.9 27
105.0448 20676.9 6
105.0573 247282.7 78
105.0695 16660.7 5
107.0857 22685.4 7
108.0807 46516.3 14
111.0263 2068980.8 656
112.0216 18764 5
112.0341 206968.1 65
113.0294 66844.3 21
113.042 350759.6 111
114.0369 32148 10
117.0701 26705.2 8
118.0648 11258.2 3
119.0729 27333.2 8
120.0443 99251.7 31
120.0809 130451.7 41
121.0522 34220.5 10
122.0965 25087.1 7
123.0138 46162 14
124.0216 11843.9 3
124.034 52428.1 16
125.0419 212710.2 67
126.0372 3148348.6 999
127.0211 121279.2 38
127.045 107765.1 34
127.0575 56985.6 18
128.0529 170771.4 54
129.0368 110193 34
132.0808 103788.4 32
133.0886 247812.4 78
134.0965 102479.4 32
135.1043 341971.5 108
136.0216 69823.6 22
136.0346 14157.3 4
137.0295 38894.4 12
138.0372 1738068.1 551
139.0088 21008.3 6
139.0212 51983.9 16
139.045 17635.3 5
139.0575 27647.4 8
140.0528 86471.5 27
149.0419 52542.7 16
150.0375 20765.7 6
151.0451 87162.3 27
151.0576 155662.8 49
152.0165 123258.1 39
152.0528 413578.8 131
153.0242 95818.4 30
153.0607 189730 60
154.0321 1370459.1 434
155.04 53105.4 16
156.0477 24941.3 7
160.0757 22908.9 7
161.0827 23884.6 7
163.0452 13860.4 4
166.0685 455965.8 144
167.0764 175927.8 55
168.0841 1246626 395
178.0689 24435.1 7
194.0634 109230.2 34
196.0789 200576.6 63
198.0951 12097.1 3
200.0376 15093.8 4
212.0741 78029.8 24
240.0689 1091426.1 346
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