ACCESSION: MSBNK-Eawag-EA025404
RECORD_TITLE: Dimethenamid-P; 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 254

CH$NAME: Dimethenamid-P
CH$NAME: 2-chloranyl-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈ClNO₂S
CH$EXACT_MASS: 275.0741
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS 87674-68-8
CH$LINK: PUBCHEM CID:91744
CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82842
CH$LINK: COMPTOX DTXSID4032376

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 276.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
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$SPLASH: splash10-0006-0490000000-0d6b178afe738bc85979
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.16
  76.979 C2H2ClO+ 1 76.9789 1.31
  111.0263 C6H7S+ 1 111.0263 0.38
  116.0261 C5H7ClN+ 2 116.0262 -0.63
  117.0699 C9H9+ 1 117.0699 0.46
  125.042 C7H9S+ 1 125.0419 0.58
  126.0373 C6H8NS+ 1 126.0372 1.06
  128.0529 C6H10NS+ 1 128.0528 0.18
  138.0372 C7H8NS+ 1 138.0372 -0.05
  150.0368 C8H8NS+ 1 150.0372 -2.78
  151.0575 C9H11S+ 1 151.0576 -0.51
  152.0524 C8H10NS+ 1 152.0528 -3
  153.0246 C7H7NOS+ 1 153.0243 1.79
  154.069 C8H12NS+ 1 154.0685 3.27
  166.0326 C8H8NOS+ 1 166.0321 2.7
  166.0686 C9H12NS+ 1 166.0685 0.74
  167.0763 C9H13NS+ 1 167.0763 -0.13
  168.0842 C9H14NS+ 1 168.0841 0.61
  186.014 C8H9ClNS+ 2 186.0139 0.46
  202.0094 C8H9ClNOS+ 1 202.0088 2.78
  203.0164 C8H10ClNOS+ 2 203.0166 -0.96
  204.0243 C8H11ClNOS+ 2 204.0244 -0.44
  244.0559 C11H15ClNOS+ 1 244.0557 0.49
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  73.0648 138406.5 18
  76.979 17452.6 2
  111.0263 198107.2 25
  116.0261 11361.6 1
  117.0699 9653 1
  125.042 27955.6 3
  126.0373 54542.6 7
  128.0529 36894.6 4
  138.0372 54858.2 7
  150.0368 15762.1 2
  151.0575 109155.3 14
  152.0524 49700.2 6
  153.0246 40737.1 5
  154.069 13074.2 1
  166.0326 24037.3 3
  166.0686 46025.9 6
  167.0763 199306.8 26
  168.0842 2935781.9 383
  186.014 156823.5 20
  202.0094 62362.4 8
  203.0164 96622.9 12
  204.0243 88819.1 11
  244.0559 7637662 999
//