MassBank Record: EA025955



 Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025955
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-0fr2-3900000000-9a3d70245ba60a4b15f4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.9961 C3H3S- 1 70.9961 -0.21 83.991 C3H2NS- 1 83.9913 -4.09 98.0069 C4H4NS- 1 98.007 -1.47 122.0066 C6H4NS- 1 122.007 -3.06 148.0224 C8H6NS- 1 148.0226 -1.31 150.0384 C8H8NS- 1 150.0383 0.37 151.0456 C8H9NS- 1 151.0461 -3.57 152.0541 C8H10NS- 1 152.0539 1.36 162.0386 C9H8NS- 1 162.0383 2.07 164.0538 C9H10NS- 1 164.0539 -0.82 166.0694 C9H12NS- 1 166.0696 -0.87 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 70.9961 9934.9 215 83.991 7866.3 170 98.0069 41988 909 122.0066 11074.5 240 148.0224 11084.5 240 150.0384 23797.7 515 151.0456 7130.7 154 152.0541 28003.5 606 162.0386 8307.3 180 164.0538 7783.2 168 166.0694 46094.7 999 //