ACCESSION: MSBNK-Eawag-EA025913
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-01t9-2900000000-4624f5135505e520ad65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.1
70.9949 C3H3S+ 1 70.995 -1.23
73.0648 C4H9O+ 1 73.0648 -0.43
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -0.57
82.0651 C5H8N+ 1 82.0651 -0.31
85.0107 C4H5S+ 1 85.0106 0.38
91.0542 C7H7+ 1 91.0542 0.26
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 -0.01
93.0701 C7H9+ 1 93.0699 2.51
94.0651 C6H8N+ 1 94.0651 -0.59
95.0491 C6H7O+ 1 95.0491 -0.75
95.0729 C6H9N+ 1 95.073 -0.11
97.0107 C5H5S+ 1 97.0106 0.13
98.0185 C5H6S+ 1 98.0185 0.28
99.0263 C5H7S+ 1 99.0263 0.43
101.0421 C5H9S+ 1 101.0419 1.01
104.0495 C7H6N+ 1 104.0495 0.23
105.0448 C6H5N2+ 1 105.0447 0.72
105.0573 C7H7N+ 1 105.0573 0.18
105.0701 C8H9+ 1 105.0699 2.32
106.0651 C7H8N+ 1 106.0651 -0.05
107.0728 C7H9N+ 1 107.073 -1.03
108.0807 C7H10N+ 1 108.0808 -0.42
109.0106 C6H5S+ 1 109.0106 -0.16
110.0185 C6H6S+ 1 110.0185 -0.21
110.0601 C6H8NO+ 1 110.06 1
111.0263 C6H7S+ 1 111.0263 0.02
112.0216 C5H6NS+ 1 112.0215 0.3
112.0342 C6H8S+ 1 112.0341 0.42
113.0294 C5H7NS+ 1 113.0294 0.25
113.0421 C6H9S+ 1 113.0419 1.7
115.0544 C9H7+ 1 115.0542 1.33
117.0573 C8H7N+ 1 117.0573 0.34
118.0651 C8H8N+ 1 118.0651 -0.47
119.073 C8H9N+ 1 119.073 0.08
120.0444 C7H6NO+ 1 120.0444 0.16
120.0807 C8H10N+ 1 120.0808 -0.3
121.0107 C7H5S+ 1 121.0106 0.1
121.0522 C7H7NO+ 1 121.0522 -0.21
122.0963 C8H12N+ 1 122.0964 -0.95
123.0137 C6H5NS+ 1 123.0137 -0.01
124.0215 C6H6NS+ 1 124.0215 -0.7
124.034 C7H8S+ 1 124.0341 -1.23
125.0295 C6H7NS+ 1 125.0294 0.71
125.0419 C7H9S+ 1 125.0419 -0.3
126.0372 C6H8NS+ 1 126.0372 -0.05
127.0212 C6H7OS+ 1 127.0212 0.22
127.045 C6H9NS+ 1 127.045 0.07
127.058 C7H11S+ 1 127.0576 3.01
128.053 C6H10NS+ 1 128.0528 1.04
129.0365 C6H9OS+ 1 129.0369 -2.96
132.0809 C9H10N+ 1 132.0808 0.64
133.0885 C9H11N+ 1 133.0886 -0.53
134.0964 C9H12N+ 1 134.0964 -0.04
135.1043 C9H13N+ 1 135.1043 0.14
136.0215 C7H6NS+ 1 136.0215 -0.05
137.0295 C7H7NS+ 1 137.0294 0.64
138.001 C6H4NOS+ 1 138.0008 1.59
138.0372 C7H8NS+ 1 138.0372 0.02
139.0086 C6H5NOS+ 1 139.0086 -0.19
139.0208 C7H7OS+ 1 139.0212 -2.68
139.0448 C7H9NS+ 1 139.045 -1.31
139.0574 C8H11S+ 1 139.0576 -1.21
140.0526 C7H10NS+ 1 140.0528 -1.83
149.0425 C9H9S+ 1 149.0419 3.91
150.0371 C8H8NS+ 1 150.0372 -0.64
151.0448 C8H9NS+ 1 151.045 -1.47
151.058 C9H11S+ 1 151.0576 2.73
152.0165 C7H6NOS+ 1 152.0165 0.06
152.0528 C8H10NS+ 1 152.0528 -0.31
153.0242 C7H7NOS+ 1 153.0243 -0.24
153.0606 C8H11NS+ 1 153.0607 -0.53
154.0321 C7H8NOS+ 1 154.0321 0.19
166.068 C9H12NS+ 1 166.0685 -2.87
168.084 C9H14NS+ 1 168.0841 -0.75
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
65.0386 36215.1 14
67.0542 74080.9 29
70.9949 31313.1 12
73.0648 103908.7 41
77.0386 134694.9 53
78.0464 37559.3 14
79.0542 89174.5 35
80.0494 28048.4 11
82.0651 69475.6 27
85.0107 49746.2 19
91.0542 41903.8 16
92.0494 55173.5 21
93.0573 242514.6 96
93.0701 18948 7
94.0651 438691.3 174
95.0491 14565.3 5
95.0729 138852.8 55
97.0107 178696.1 71
98.0185 27725.4 11
99.0263 174828.4 69
101.0421 22648.3 9
104.0495 96385.7 38
105.0448 65768.2 26
105.0573 291169.5 115
105.0701 19479.9 7
106.0651 20317 8
107.0728 11208.2 4
108.0807 41867.4 16
109.0106 62515.9 24
110.0185 20368.1 8
110.0601 41975.5 16
111.0263 1298160.3 516
112.0216 34186.7 13
112.0342 131443.1 52
113.0294 50055.8 19
113.0421 80785.1 32
115.0544 13950.8 5
117.0573 15739.3 6
118.0651 43636.4 17
119.073 49825.1 19
120.0444 78582 31
120.0807 168663.1 67
121.0107 14794.1 5
121.0522 56364.3 22
122.0963 17545 6
123.0137 110633.8 43
124.0215 45533 18
124.034 24609.9 9
125.0295 30205.1 12
125.0419 93322.8 37
126.0372 2512010.6 999
127.0212 36266.3 14
127.045 58149.5 23
127.058 8086.8 3
128.053 19927.2 7
129.0365 9444.3 3
132.0809 78739.6 31
133.0885 69890.1 27
134.0964 99191 39
135.1043 62165.4 24
136.0215 118436.7 47
137.0295 37689.8 14
138.001 44055.2 17
138.0372 774758.2 308
139.0086 55214.2 21
139.0208 13556.7 5
139.0448 11130.5 4
139.0574 13308.9 5
140.0526 33344.4 13
149.0425 11629.6 4
150.0371 68306 27
151.0448 42958.4 17
151.058 8153.1 3
152.0165 137005.3 54
152.0528 288141.9 114
153.0242 40265.6 16
153.0606 58359.7 23
154.0321 145303.9 57
166.068 23560.6 9
168.084 33854.8 13
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