ACCESSION: MSBNK-Eawag-EA025907
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-01t9-2900000000-244f1009ed1c7179357f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.51
67.0542 C5H7+ 1 67.0542 0.05
70.9951 C3H3S+ 1 70.995 1.02
73.0648 C4H9O+ 1 73.0648 0.53
77.0385 C6H5+ 1 77.0386 -0.73
78.0465 C6H6+ 1 78.0464 0.88
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -1.07
82.0651 C5H8N+ 1 82.0651 -0.56
85.0105 C4H5S+ 1 85.0106 -1.97
91.0541 C7H7+ 1 91.0542 -1.5
92.0496 C6H6N+ 1 92.0495 1.46
93.0573 C6H7N+ 1 93.0573 -0.11
93.0701 C7H9+ 1 93.0699 2.72
94.0651 C6H8N+ 1 94.0651 -0.27
95.0489 C6H7O+ 1 95.0491 -2.85
95.0729 C6H9N+ 1 95.073 -0.64
97.0107 C5H5S+ 1 97.0106 0.33
98.0182 C5H6S+ 1 98.0185 -3.09
99.0263 C5H7S+ 1 99.0263 0.43
101.0417 C5H9S+ 1 101.0419 -2.65
104.0495 C7H6N+ 1 104.0495 -0.15
105.0445 C6H5N2+ 1 105.0447 -2.23
105.0574 C7H7N+ 1 105.0573 0.56
106.0656 C7H8N+ 1 106.0651 4.38
108.0807 C7H10N+ 1 108.0808 -0.42
109.0105 C6H5S+ 1 109.0106 -1.08
110.0189 C6H6S+ 1 110.0185 4.16
110.06 C6H8NO+ 1 110.06 -0.18
111.0263 C6H7S+ 1 111.0263 -0.25
112.0215 C5H6NS+ 1 112.0215 -0.33
112.034 C6H8S+ 1 112.0341 -0.74
113.0292 C5H7NS+ 1 113.0294 -1.7
113.0419 C6H9S+ 1 113.0419 -0.42
115.0541 C9H7+ 1 115.0542 -0.75
117.0569 C8H7N+ 1 117.0573 -3.08
118.0649 C8H8N+ 1 118.0651 -1.91
119.0731 C8H9N+ 1 119.073 1
120.0444 C7H6NO+ 1 120.0444 0
120.0808 C8H10N+ 1 120.0808 0.12
121.0523 C7H7NO+ 1 121.0522 0.62
123.0137 C6H5NS+ 1 123.0137 -0.5
124.0216 C6H6NS+ 1 124.0215 0.43
124.0341 C7H8S+ 1 124.0341 -0.51
125.0298 C6H7NS+ 1 125.0294 3.83
125.0419 C7H9S+ 1 125.0419 -0.54
126.0372 C6H8NS+ 1 126.0372 -0.29
127.0211 C6H7OS+ 1 127.0212 -1.12
127.0453 C6H9NS+ 1 127.045 2.27
128.0525 C6H10NS+ 1 128.0528 -2.47
129.0371 C6H9OS+ 1 129.0369 1.53
132.0808 C9H10N+ 1 132.0808 0.49
133.0887 C9H11N+ 1 133.0886 0.67
134.0966 C9H12N+ 1 134.0964 1.52
135.1041 C9H13N+ 1 135.1043 -1.41
136.0216 C7H6NS+ 1 136.0215 0.47
136.0348 C8H8S+ 1 136.0341 4.83
137.0292 C7H7NS+ 1 137.0294 -0.89
138.0014 C6H4NOS+ 1 138.0008 4.48
138.0372 C7H8NS+ 1 138.0372 0.02
139.0089 C6H5NOS+ 1 139.0086 1.9
140.0529 C7H10NS+ 1 140.0528 0.24
150.0376 C8H8NS+ 1 150.0372 2.75
151.0445 C8H9NS+ 1 151.045 -3.59
152.0163 C7H6NOS+ 1 152.0165 -0.93
152.0528 C8H10NS+ 1 152.0528 -0.37
153.0239 C7H7NOS+ 1 153.0243 -2.46
153.0609 C8H11NS+ 1 153.0607 1.3
154.0321 C7H8NOS+ 1 154.0321 -0.33
166.068 C9H12NS+ 1 166.0685 -2.75
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
65.0387 65834 18
67.0542 97636.7 27
70.9951 31180.6 8
73.0648 172599.3 48
77.0385 196542.7 55
78.0465 68990.1 19
79.0542 159202 45
80.0494 43130.5 12
82.0651 129801.3 36
85.0105 89977.3 25
91.0541 54940.7 15
92.0496 104489.4 29
93.0573 337388.5 95
93.0701 33542.9 9
94.0651 603190.8 170
95.0489 26706.4 7
95.0729 210300.8 59
97.0107 280218.4 79
98.0182 24189.4 6
99.0263 285326.1 80
101.0417 36493.9 10
104.0495 172261.4 48
105.0445 90389.9 25
105.0574 452488.2 128
106.0656 39165.1 11
108.0807 68324.4 19
109.0105 119188.3 33
110.0189 30127.8 8
110.06 85715.4 24
111.0263 1857063.4 525
112.0215 42539.2 12
112.034 210898.3 59
113.0292 77591.8 21
113.0419 118638.1 33
115.0541 29839.4 8
117.0569 37237.9 10
118.0649 84012.1 23
119.0731 55796 15
120.0444 117362.3 33
120.0808 271256.8 76
121.0523 89964 25
123.0137 186509.3 52
124.0216 78849.5 22
124.0341 33921.8 9
125.0298 53479 15
125.0419 179801.1 50
126.0372 3528354.2 999
127.0211 72662.3 20
127.0453 84966.9 24
128.0525 40094.9 11
129.0371 27487 7
132.0808 131741.3 37
133.0887 96236.5 27
134.0966 153976.6 43
135.1041 65275 18
136.0216 186806.6 52
136.0348 21112.5 5
137.0292 52779.5 14
138.0014 54039 15
138.0372 1049164.1 297
139.0089 84701.3 23
140.0529 29179.7 8
150.0376 121066.6 34
151.0445 57878.5 16
152.0163 225488.1 63
152.0528 430284.8 121
153.0239 88911.7 25
153.0609 92398.6 26
154.0321 183444.4 51
166.068 31019.6 8
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