ACCESSION: MSBNK-Athens_Univ-AU204003
RECORD_TITLE: Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2040
CH$NAME: Dimethenamid-OXA
CH$NAME: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H17NO4S
CH$EXACT_MASS: 271.0878290
CH$SMILES: COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C
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$LINK: CHEBI
83460
CH$LINK: PUBCHEM
CID:86290064
CH$LINK: INCHIKEY
HOYCASTVMCEOTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290255
CH$LINK: COMPTOX
DTXSID4037530
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0gdu-0920000000-6249045de2d0671d710c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0264 C6H7S+ 1 111.0263 0.69
125.0402 C10H5+ 2 125.0386 12.83
126.036 C6H8NS+ 3 126.0372 -9.76
127.0399 C6H7O3+ 3 127.039 7.44
128.0516 C6H10NS+ 3 128.0528 -9.97
129.0366 C6H9OS+ 1 129.0369 -2.25
132.08 C9H10N+ 3 132.0808 -6.21
133.0872 C6H13O3+ 3 133.0859 9.58
134.0936 C6H14O3+ 1 134.0937 -1.45
135.1038 C9H13N+ 2 135.1043 -3.24
136.0222 C7H6NS+ 1 136.0215 4.49
138.0358 C4H10O3S+ 3 138.0345 9.01
139.0389 C7H7O3+ 1 139.039 -0.78
151.056 C9H11S+ 2 151.0576 -10.86
152.0166 C7H6NOS+ 2 152.0165 0.97
152.0511 C5H12O3S+ 3 152.0502 6.46
153.0233 C7H7NOS+ 3 153.0243 -6.3
153.0584 C5H13O3S+ 3 153.058 2.55
154.0312 C7H8NOS+ 3 154.0321 -6.05
155.0346 C7H7O4+ 3 155.0339 4.78
156.0487 C7H10NOS+ 1 156.0478 6.25
166.067 C6H14O3S+ 3 166.0658 7.16
167.0738 C6H15O3S+ 3 167.0736 1.18
168.0826 C6H16O3S+ 3 168.0815 6.92
169.0867 C9H13O3+ 3 169.0859 4.36
194.0631 C10H12NOS+ 2 194.0634 -1.4
196.078 C10H14NOS+ 2 196.0791 -5.22
212.0716 C10H14NO2S+ 1 212.074 -11.24
240.0683 C11H14NO3S+ 1 240.0689 -2.46
241.0718 C10[13]CH14NO3S+ 1 241.0719 -0.41
242.0651 C11H14NO3[34]S+ 1 242.0652 -0.54
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
111.0264 768 121
125.0402 468 73
126.036 5948 937
127.0399 472 74
128.0516 488 76
129.0366 360 56
132.08 344 54
133.0872 680 107
134.0936 368 58
135.1038 1180 186
136.0222 328 51
138.0358 3512 553
139.0389 400 63
151.056 360 56
152.0166 704 111
152.0511 1400 220
153.0233 468 73
153.0584 1000 157
154.0312 3820 602
155.0346 372 58
156.0487 328 51
166.067 1564 246
167.0738 1020 160
168.0826 4576 721
169.0867 580 91
194.0631 504 79
196.078 1104 174
212.0716 424 66
240.0683 6336 999
241.0718 772 121
242.0651 508 80
//
