MassBank Record: EA025960



 Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025960
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 259

CH$NAME: Dimethenamid OXA CH$NAME: [(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H17N1O4S1 CH$EXACT_MASS: 271.0878 CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C 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$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28290255
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 7.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 270.0801 MS$FOCUSED_ION: PRECURSOR_M/Z 270.0806 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: splash10-014i-0900000000-6a620a73c144bb74d330 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.9911 C3H2NS- 1 83.9913 -2.54 98.0068 C4H4NS- 1 98.007 -1.98 124.0223 C6H6NS- 1 124.0226 -3.01 148.0229 C8H6NS- 1 148.0226 1.46 150.0381 C8H8NS- 1 150.0383 -1.49 151.0461 C8H9NS- 1 151.0461 -0.12 152.0539 C8H10NS- 1 152.0539 -0.62 162.0386 C9H8NS- 1 162.0383 2.01 164.0533 C9H10NS- 1 164.0539 -4.05 166.0694 C9H12NS- 1 166.0696 -0.99 167.041 C8H9NOS- 1 167.041 0.04 198.0956 C10H16NOS- 1 198.0958 -0.95 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 83.9911 5514.4 26 98.0068 22193.7 104 124.0223 5296.5 25 148.0229 9503.2 44 150.0381 18545.3 87 151.0461 4375.7 20 152.0539 32599.6 154 162.0386 5245.6 24 164.0533 11036.1 52 166.0694 211170.4 999 167.041 3837.1 18 198.0956 74963.5 354 //