ACCESSION: MSBNK-Athens_Univ-AU204004
RECORD_TITLE: Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 40 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 40 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 150.1115
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: splash10-0fbi-0900000000-0b80c412c300e0c991ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0264 C6H7S+ 1 111.0263 0.6
120.0807 C8H10N+ 2 120.0808 -0.67
123.0135 C6H5NS+ 2 123.0137 -2.1
125.0412 C7H9S+ 1 125.0419 -6.11
126.0365 C6H8NS+ 2 126.0372 -5.39
127.0412 C9H5N+ 3 127.0417 -3.8
128.0505 C3H12O3S+ 3 128.0502 2.27
133.0871 C6H13O3+ 3 133.0859 8.61
134.0947 C6H14O3+ 3 134.0937 7.11
135.1042 C9H13N+ 2 135.1043 -0.19
136.02 C4H8O3S+ 3 136.0189 8.15
138.0359 C7H8NS+ 3 138.0372 -9.46
140.0506 C4H12O3S+ 3 140.0502 2.77
151.0444 C8H9NS+ 3 151.045 -4.17
152.0146 C4H8O4S+ 3 152.0138 5.63
152.0518 C8H10NS+ 3 152.0528 -7.15
153.0583 C5H13O3S+ 3 153.058 2.26
154.0307 C4H10O4S+ 3 154.0294 8.28
166.0663 C6H14O3S+ 3 166.0658 3.14
167.0753 C9H13NS+ 3 167.0763 -6.2
168.0831 C9H14NS+ 3 168.0841 -6.46
240.0673 C11H14NO3S+ 1 240.0689 -6.58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
111.0264 348 72
120.0807 656 136
123.0135 608 126
125.0412 380 78
126.0365 4812 999
127.0412 592 122
128.0505 312 64
133.0871 436 90
134.0947 388 80
135.1042 632 131
136.02 496 102
138.0359 2664 553
140.0506 332 68
151.0444 328 68
152.0146 648 134
152.0518 1248 259
153.0583 688 142
154.0307 1988 412
166.0663 620 128
167.0753 488 101
168.0831 1460 303
240.0673 456 94
//
