ACCESSION: MSBNK-Eawag-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: C₁₂H₁₇NO₄S
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
CH$LINK: COMPTOX DTXSID4037530

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//