ACCESSION: MSBNK-Eawag-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: 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 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
//