MassBank Record: EA025903



 Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025903
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.0948 MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951 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: splash10-0006-0090000000-fc1566b0615d5a971cac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.02 111.0263 C6H7S+ 1 111.0263 0.11 126.0373 C6H8NS+ 1 126.0372 0.58 128.0529 C6H10NS+ 1 128.0528 0.34 129.0369 C6H9OS+ 1 129.0369 0.14 138.0373 C7H8NS+ 1 138.0372 0.6 151.0577 C9H11S+ 1 151.0576 0.88 152.0525 C8H10NS+ 1 152.0528 -1.95 154.0321 C7H8NOS+ 1 154.0321 0.06 156.0479 C7H10NOS+ 1 156.0478 0.82 166.0687 C9H12NS+ 1 166.0685 1.34 168.0842 C9H14NS+ 1 168.0841 0.38 194.0631 C10H12NOS+ 1 194.0634 -1.45 196.0791 C10H14NOS+ 1 196.0791 0.4 198.0946 C10H16NOS+ 1 198.0947 -0.51 200.0379 C8H10NO3S+ 1 200.0376 1.45 200.1104 C10H18NOS+ 1 200.1104 -0.01 212.0738 C10H14NO2S+ 1 212.074 -0.78 226.0895 C11H16NO2S+ 1 226.0896 -0.43 240.0688 C11H14NO3S+ 1 240.0689 -0.38 272.0951 C12H18NO4S+ 1 272.0951 -0.2 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 73.0648 525126.9 16 111.0263 158588.4 4 126.0373 191948.9 5 128.0529 145581.5 4 129.0369 93480.5 2 138.0373 219431.7 6 151.0577 36722.6 1 152.0525 51353.6 1 154.0321 353590.4 10 156.0479 39726.9 1 166.0687 293496.5 9 168.0842 721978.4 22 194.0631 151915.4 4 196.0791 843401.3 26 198.0946 257612 7 200.0379 56164.3 1 200.1104 370662 11 212.0738 71903.5 2 226.0895 290143.3 8 240.0688 32392560.6 999 272.0951 218968.4 6 //