ACCESSION: MSBNK-Eawag-EA025406
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 75%; 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 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 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 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-ba1d398281db9ee153ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.48
65.0387 C5H5+ 1 65.0386 1.44
67.0542 C5H7+ 1 67.0542 -0.4
73.0649 C4H9O+ 1 73.0648 0.94
76.979 C2H2ClO+ 1 76.9789 2.22
77.0388 C6H5+ 1 77.0386 3.42
79.0545 C6H7+ 1 79.0542 3.46
85.0107 C4H5S+ 1 85.0106 0.15
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.47
94.0652 C6H8N+ 1 94.0651 0.9
95.073 C6H9N+ 1 95.073 0.73
97.0106 C5H5S+ 1 97.0106 -0.9
99.0264 C5H7S+ 1 99.0263 0.83
101.0422 C5H9S+ 1 101.0419 2.79
104.0497 C7H6N+ 1 104.0495 1.87
105.0443 C6H5N2+ 1 105.0447 -3.76
105.0573 C7H7N+ 1 105.0573 0.37
108.0808 C7H10N+ 1 108.0808 0.59
111.0264 C6H7S+ 1 111.0263 1.19
112.0341 C6H8S+ 1 112.0341 -0.2
113.0297 C5H7NS+ 1 113.0294 2.99
113.042 C6H9S+ 1 113.0419 0.55
117.0576 C8H7N+ 1 117.0573 2.56
117.07 C9H9+ 1 117.0699 1.48
118.0653 C8H8N+ 1 118.0651 1.82
118.0774 C9H10+ 1 118.0777 -2.72
119.073 C8H9N+ 1 119.073 0.41
120.0808 C8H10N+ 1 120.0808 -0.13
122.0965 C8H12N+ 1 122.0964 0.2
123.0266 C7H7S+ 1 123.0263 2.38
124.021 C6H6NS+ 1 124.0215 -4.65
124.0342 C7H8S+ 1 124.0341 0.95
125.0294 C6H7NS+ 1 125.0294 0.15
125.0421 C7H9S+ 1 125.0419 1.22
126.0373 C6H8NS+ 1 126.0372 0.58
127.0211 C6H7OS+ 2 127.0212 -1.12
127.0452 C6H9NS+ 1 127.045 1.09
127.0576 C7H11S+ 1 127.0576 0.1
128.053 C6H10NS+ 1 128.0528 1.04
129.0369 C6H9OS+ 2 129.0369 0.68
134.0965 C9H12N+ 1 134.0964 0.55
135.1043 C9H13N+ 1 135.1043 0.07
136.0213 C7H6NS+ 1 136.0215 -1.67
136.0346 C8H8S+ 1 136.0341 3.36
137.0295 C7H7NS+ 1 137.0294 0.64
138.0373 C7H8NS+ 1 138.0372 0.6
140.053 C7H10NS+ 1 140.0528 1.31
149.0413 C9H9S+ 1 149.0419 -4.14
150.0372 C8H8NS+ 1 150.0372 0.22
151.0448 C8H9NS+ 1 151.045 -1.2
151.0578 C9H11S+ 1 151.0576 1.4
152.0167 C7H6NOS+ 1 152.0165 1.77
152.053 C8H10NS+ 1 152.0528 0.94
153.0244 C7H7NOS+ 1 153.0243 0.81
153.0607 C8H11NS+ 1 153.0607 0.32
154.0323 C7H8NOS+ 1 154.0321 0.97
154.0686 C8H12NS+ 1 154.0685 0.41
159.0037 C7H8ClS+ 1 159.003 4.56
166.0323 C8H8NOS+ 1 166.0321 0.96
166.0687 C9H12NS+ 1 166.0685 1.22
167.0764 C9H13NS+ 1 167.0763 0.59
168.0843 C9H14NS+ 1 168.0841 1.09
171.9983 C7H7ClNS+ 2 171.9982 0.5
186.0139 C8H9ClNS+ 2 186.0139 -0.02
202.0096 C8H9ClNOS+ 1 202.0088 4.06
203.0168 C8H10ClNOS+ 2 203.0166 1.06
204.0243 C8H11ClNOS+ 2 204.0244 -0.73
244.0564 C11H15ClNOS+ 1 244.0557 2.71
276.0831 C12H19ClNO2S+ 1 276.082 3.97
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
58.9949 35127.4 23
65.0387 17929.5 12
67.0542 36461.4 24
73.0649 117384.2 79
76.979 57582.2 39
77.0388 33149.4 22
79.0545 24707 16
85.0107 15898.2 10
91.0542 23597.5 16
93.0699 56573.6 38
94.0652 61609 41
95.073 114759.5 78
97.0106 29023.3 19
99.0264 48512.2 32
101.0422 20856.9 14
104.0497 12361.4 8
105.0443 9969.8 6
105.0573 20982.6 14
108.0808 55354.8 37
111.0264 1110478.1 755
112.0341 74327.6 50
113.0297 24857.7 16
113.042 91007.1 61
117.0576 16156.8 10
117.07 35345.9 24
118.0653 22956.6 15
118.0774 10068.4 6
119.073 12004.9 8
120.0808 87338.4 59
122.0965 25190.5 17
123.0266 19689.6 13
124.021 18858.9 12
124.0342 63411.9 43
125.0294 35086.3 23
125.0421 129513.1 88
126.0373 837084.3 569
127.0211 32717.2 22
127.0452 90393.8 61
127.0576 56412.9 38
128.053 279326.8 189
129.0369 33955.1 23
134.0965 93357.4 63
135.1043 185189.8 125
136.0213 16327.9 11
136.0346 13058.2 8
137.0295 140767.8 95
138.0373 390911.4 265
140.053 56741.1 38
149.0413 20376.3 13
150.0372 194189.6 132
151.0448 42995.1 29
151.0578 169897.8 115
152.0167 148623.9 101
152.053 508984.5 346
153.0244 295529 200
153.0607 147922.2 100
154.0323 60468.4 41
154.0686 35496.1 24
159.0037 18196.9 12
166.0323 76469.3 51
166.0687 78119.1 53
167.0764 143177.6 97
168.0843 1469279 999
171.9983 16579.8 11
186.0139 151351.5 102
202.0096 14639.7 9
203.0168 67309.5 45
204.0243 16805.1 11
244.0564 198792 135
276.0831 20412.7 13
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