MassBank Record: EA025404



 Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 82842
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //