MassBank Record: EA025954



 Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025954
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-014i-1900000000-ada59ad64d4b31a1a54d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0118 C3H5S- 1 73.0117 1.3 83.9912 C3H2NS- 1 83.9913 -1.95 97.0113 C5H5S- 1 97.0117 -4.58 98.0067 C4H4NS- 1 98.007 -2.59 122.0069 C6H4NS- 1 122.007 -0.85 124.0226 C6H6NS- 1 124.0226 -0.11 150.0379 C8H8NS- 1 150.0383 -2.62 152.0536 C8H10NS- 1 152.0539 -2.52 164.0539 C9H10NS- 1 164.0539 -0.27 166.0697 C9H12NS- 1 166.0696 0.4 198.0953 C10H16NOS- 1 198.0958 -2.52 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 73.0118 8999.2 26 83.9912 10105.4 29 97.0113 10835.9 31 98.0067 45280.9 130 122.0069 13059.7 37 124.0226 11642.8 33 150.0379 36084 104 152.0536 54415.8 157 164.0539 25243.5 73 166.0697 345373.5 999 198.0953 122040.7 353 //