ACCESSION: MSBNK-Athens_Univ-AU264506
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; CE: Ramp 20.6-30.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2645
CH$NAME: Dimethenamid-OA
CH$NAME: [(2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid
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$SMILES: COCC(C)N(C(=O)C(O)=O)C1=C(C)SC=C1C
CH$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$LINK: CHEBI
83460
CH$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 Ramp 20.6-30.9 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$CHROMATOGRAPHY: RETENTION_TIME 6.385 min
AC$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 102.1286
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: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0006-0890000000-8ddf5998e5332f875992
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0647 C4H9O+ 1 73.0648 -1.55
125.0409 C7H9S+ 2 125.0419 -7.99
126.037 C6H8NS+ 2 126.0372 -1.61
128.0515 C3H12O3S+ 3 128.0502 10.23
135.1029 C6H15O3+ 2 135.1016 9.5
138.0361 C7H8NS+ 3 138.0372 -7.96
152.052 C8H10NS+ 3 152.0528 -5.28
154.0296 C4H10O4S+ 4 154.0294 1.2
166.0677 C9H12NS+ 3 166.0685 -4.95
167.0752 C9H13NS+ 3 167.0763 -6.95
168.0819 C6H16O3S+ 4 168.0815 2.79
169.0892 C6H17O3S+ 4 169.0893 -0.37
196.0782 C10H14NOS+ 2 196.0791 -4.57
198.0937 C10H16NOS+ 2 198.0947 -4.97
211.0921 C11H15O4+ 2 211.0965 -20.62
240.0676 C11H14NO3S+ 1 240.0689 -5.51
241.0712 C10[13]CH14NO3S+ 1 241.0728 -6.69
242.0665 C11H14NO3[34]S+ 1 242.0652 5.11
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
73.0647 344 34
125.0409 340 34
126.037 1360 136
128.0515 316 31
135.1029 484 48
138.0361 1704 171
152.052 440 44
154.0296 1696 170
166.0677 852 85
167.0752 344 34
168.0819 2140 214
169.0892 384 38
196.0782 1020 102
198.0937 360 36
211.0921 372 37
240.0676 9944 999
241.0712 1264 126
242.0665 604 60
//
