ACCESSION: MSBNK-Athens_Univ-AU204002
RECORD_TITLE: Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 20 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 20 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 150.1116
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: splash10-0006-0290000000-e16fe8a0d29f622d4b22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0356 C3H10O3S+ 3 126.0345 8.6
128.0526 C6H10NS+ 2 128.0528 -1.91
135.104 C9H13N+ 2 135.1043 -1.97
138.0361 C7H8NS+ 3 138.0372 -7.92
139.0411 C10H5N+ 3 139.0417 -3.83
152.0512 C5H12O3S+ 3 152.0502 6.97
154.0307 C4H10O4S+ 3 154.0294 8.24
166.0673 C9H12NS+ 3 166.0685 -7.23
167.075 C9H13NS+ 3 167.0763 -7.69
168.0829 C9H14NS+ 3 168.0841 -7.14
169.086 C9H13O3+ 3 169.0859 0.31
194.0623 C10H12NOS+ 2 194.0634 -5.59
196.0778 C10H14NOS+ 2 196.0791 -6.54
197.0826 C7H17O4S+ 2 197.0842 -8.02
198.0939 C10H16NOS+ 2 198.0947 -4.05
200.1096 C10H18NOS+ 1 200.1104 -3.95
212.0744 C10H14NO2S+ 1 212.074 1.82
226.0876 C11H16NO2S+ 1 226.0896 -8.99
240.0683 C11H14NO3S+ 1 240.0689 -2.46
241.0718 C10[13]CH14NO3S+ 1 241.0719 -0.41
242.0651 C11H14NO3[34]S+ 1 242.0652 -0.54
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
126.0356 1700 34
128.0526 580 11
135.104 376 7
138.0361 1676 34
139.0411 384 7
152.0512 472 9
154.0307 2076 42
166.0673 2036 41
167.075 496 10
168.0829 3812 78
169.086 620 12
194.0623 728 14
196.0778 2300 47
197.0826 372 7
198.0939 488 10
200.1096 496 10
212.0744 708 14
226.0876 396 8
240.0683 48648 999
241.0718 5488 112
242.0651 2004 41
//
