ACCESSION: MSBNK-Eawag-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: 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//