ACCESSION: MSBNK-Eawag-EA025960
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 45%; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-6a620a73c144bb74d330
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.9911 C3H2NS- 1 83.9913 -2.54
  98.0068 C4H4NS- 1 98.007 -1.98
  124.0223 C6H6NS- 1 124.0226 -3.01
  148.0229 C8H6NS- 1 148.0226 1.46
  150.0381 C8H8NS- 1 150.0383 -1.49
  151.0461 C8H9NS- 1 151.0461 -0.12
  152.0539 C8H10NS- 1 152.0539 -0.62
  162.0386 C9H8NS- 1 162.0383 2.01
  164.0533 C9H10NS- 1 164.0539 -4.05
  166.0694 C9H12NS- 1 166.0696 -0.99
  167.041 C8H9NOS- 1 167.041 0.04
  198.0956 C10H16NOS- 1 198.0958 -0.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  83.9911 5514.4 26
  98.0068 22193.7 104
  124.0223 5296.5 25
  148.0229 9503.2 44
  150.0381 18545.3 87
  151.0461 4375.7 20
  152.0539 32599.6 154
  162.0386 5245.6 24
  164.0533 11036.1 52
  166.0694 211170.4 999
  167.041 3837.1 18
  198.0956 74963.5 354
//