ACCESSION: MSBNK-Eawag-EA025412
RECORD_TITLE: Dimethenamid-P; 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 254
CH$NAME: Dimethenamid-P
CH$NAME: 2-chloranyl-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0741
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS
87674-68-8
CH$LINK: PUBCHEM
CID:91744
CH$LINK: INCHIKEY
JLYFCTQDENRSOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82842
CH$LINK: COMPTOX
DTXSID4032376
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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
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: splash10-0i29-0900000000-1b07477e6a4854582de0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.65
65.0384 C5H5+ 1 65.0386 -3.18
67.0541 C5H7+ 1 67.0542 -1.29
73.0648 C4H9O+ 1 73.0648 -0.43
76.9788 C2H2ClO+ 1 76.9789 -0.5
77.0386 C6H5+ 1 77.0386 0.56
78.0465 C6H6+ 1 78.0464 1
79.0542 C6H7+ 1 79.0542 -0.34
85.0107 C4H5S+ 1 85.0106 0.38
91.0542 C7H7+ 1 91.0542 -0.07
93.0698 C7H9+ 1 93.0699 -0.82
94.065 C6H8N+ 1 94.0651 -0.91
95.0729 C6H9N+ 1 95.073 -0.64
97.0106 C5H5S+ 1 97.0106 -0.39
99.0263 C5H7S+ 1 99.0263 -0.38
101.0418 C5H9S+ 1 101.0419 -1.36
104.0492 C7H6N+ 1 104.0495 -2.46
105.0573 C7H7N+ 1 105.0573 0.28
106.0653 C7H8N+ 1 106.0651 1.27
107.0851 C8H11+ 1 107.0855 -3.89
108.0807 C7H10N+ 1 108.0808 -0.61
110.0185 C6H6S+ 1 110.0185 0.52
111.0263 C6H7S+ 1 111.0263 -0.16
112.0218 C5H6NS+ 1 112.0215 2.44
112.0341 C6H8S+ 1 112.0341 -0.29
113.0294 C5H7NS+ 1 113.0294 0.25
113.0419 C6H9S+ 1 113.0419 -0.25
117.0572 C8H7N+ 1 117.0573 -1.03
117.0698 C9H9+ 1 117.0699 -0.91
118.0653 C8H8N+ 1 118.0651 1.56
119.0728 C8H9N+ 1 119.073 -1.43
120.0808 C8H10N+ 1 120.0808 0.45
122.0964 C8H12N+ 1 122.0964 -0.29
123.0262 C7H7S+ 1 123.0263 -0.47
124.0217 C6H6NS+ 1 124.0215 1.64
124.034 C7H8S+ 1 124.0341 -0.67
125.0294 C6H7NS+ 1 125.0294 0.15
125.0419 C7H9S+ 1 125.0419 -0.22
126.0372 C6H8NS+ 1 126.0372 -0.29
127.0212 C6H7OS+ 2 127.0212 -0.25
127.045 C6H9NS+ 1 127.045 -0.33
127.0575 C7H11S+ 1 127.0576 -0.45
128.0528 C6H10NS+ 1 128.0528 -0.6
129.0367 C6H9OS+ 1 129.0369 -1.57
134.0964 C9H12N+ 1 134.0964 -0.27
135.1042 C9H13N+ 1 135.1043 -0.3
136.0217 C7H6NS+ 1 136.0215 1.35
136.0341 C8H8S+ 1 136.0341 -0.53
137.0293 C7H7NS+ 1 137.0294 -0.52
138.0371 C7H8NS+ 1 138.0372 -0.48
139.0449 C7H9NS+ 1 139.045 -0.59
139.0577 C8H11S+ 1 139.0576 0.88
140.0527 C7H10NS+ 1 140.0528 -1.19
144.9874 C6H6ClS+ 1 144.9873 0.31
149.0421 C9H9S+ 1 149.0419 1.09
150.0371 C8H8NS+ 1 150.0372 -0.58
151.045 C8H9NS+ 1 151.045 -0.01
151.0575 C9H11S+ 1 151.0576 -0.45
152.0163 C7H6NOS+ 1 152.0165 -0.93
152.0528 C8H10NS+ 1 152.0528 -0.37
153.0242 C7H7NOS+ 1 153.0243 -0.43
153.0606 C8H11NS+ 1 153.0607 -0.53
154.0321 C7H8NOS+ 1 154.0321 -0.01
154.0683 C8H12NS+ 1 154.0685 -1.34
158.0365 C7H9ClNO+ 2 158.0367 -1.25
159.0031 C7H8ClS+ 1 159.003 1.04
166.0321 C8H8NOS+ 1 166.0321 0.05
166.0684 C9H12NS+ 1 166.0685 -0.34
167.0762 C9H13NS+ 1 167.0763 -0.49
168.0841 C9H14NS+ 1 168.0841 -0.1
171.9986 C7H7ClNS+ 2 171.9982 1.95
174.014 C7H9ClNS+ 2 174.0139 0.89
186.0139 C8H9ClNS+ 2 186.0139 0.03
202.0088 C8H9ClNOS+ 2 202.0088 0.2
203.0166 C8H10ClNOS+ 2 203.0166 -0.12
204.0239 C11H8O2S+ 2 204.024 -0.11
244.0556 C11H15ClNOS+ 1 244.0557 -0.73
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
58.9949 33219.5 25
65.0384 6254.8 4
67.0541 20275.8 15
73.0648 98932.3 76
76.9788 66679.1 51
77.0386 20004.7 15
78.0465 10445.9 8
79.0542 23392.4 18
85.0107 10634.8 8
91.0542 25289.4 19
93.0698 29933 23
94.065 58050.9 44
95.0729 92043.8 71
97.0106 26716.4 20
99.0263 54010.1 41
101.0418 21225.9 16
104.0492 11834.1 9
105.0573 21086 16
106.0653 8714.2 6
107.0851 9153.4 7
108.0807 45436.2 35
110.0185 13749.3 10
111.0263 1017253.9 786
112.0218 10855.7 8
112.0341 67276.9 52
113.0294 19170.5 14
113.0419 83312.8 64
117.0572 19364.4 14
117.0698 32676.7 25
118.0653 13008.8 10
119.0728 17515.4 13
120.0808 79466.2 61
122.0964 19522.5 15
123.0262 27163.4 20
124.0217 12872.2 9
124.034 55324.7 42
125.0294 29049.3 22
125.0419 133374.5 103
126.0372 683364.4 528
127.0212 34909.1 26
127.045 81276.6 62
127.0575 50016.6 38
128.0528 222616.7 172
129.0367 45252.8 34
134.0964 79381.5 61
135.1042 153931.9 118
136.0217 14688.6 11
136.0341 13900.1 10
137.0293 106655.2 82
138.0371 336502.6 260
139.0449 9538.3 7
139.0577 19859.9 15
140.0527 48248.2 37
144.9874 7263.6 5
149.0421 12575.6 9
150.0371 165910.5 128
151.045 42532.4 32
151.0575 141611.1 109
152.0163 121759.6 94
152.0528 435407.4 336
153.0242 263175.6 203
153.0606 123318.3 95
154.0321 60534.7 46
154.0683 33433.3 25
158.0365 19297.5 14
159.0031 10302.8 7
166.0321 78111.6 60
166.0684 73281.7 56
167.0762 113177.4 87
168.0841 1292455.2 999
171.9986 14109.3 10
174.014 12289.7 9
186.0139 110046.7 85
202.0088 23110.3 17
203.0166 45501.1 35
204.0239 25332.7 19
244.0556 159841.3 123
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