MassBank Record: EA025961



 Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025961
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0uxs-2900000000-c186bbf2655c5b294169 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 97.0114 C5H5S- 1 97.0117 -3.04 98.0068 C4H4NS- 1 98.007 -1.77 122.0065 C6H4NS- 1 122.007 -4.13 124.0224 C6H6NS- 1 124.0226 -1.8 148.0229 C8H6NS- 1 148.0226 1.93 150.038 C8H8NS- 1 150.0383 -1.63 152.0537 C8H10NS- 1 152.0539 -1.41 162.0382 C9H8NS- 1 162.0383 -0.89 166.0692 C9H12NS- 1 166.0696 -2.67 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 97.0114 5299.3 192 98.0068 19476.7 708 122.0065 3341.5 121 124.0224 3860.3 140 148.0229 6495 236 150.038 12991.8 472 152.0537 21545.6 783 162.0382 3457.9 125 166.0692 27456.8 999 //