MassBank Record: EA025411



 Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025411
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 60%; 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 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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min AC$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$SPLASH: splash10-014l-0920000000-c3c152b5169ca41ad1e4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.9949 C2H3S+ 1 58.995 -1.82 73.0648 C4H9O+ 1 73.0648 0.26 76.9789 C2H2ClO+ 1 76.9789 0.54 77.0386 C6H5+ 1 77.0386 0.69 93.0699 C7H9+ 1 93.0699 -0.07 94.0652 C6H8N+ 1 94.0651 0.68 95.073 C6H9N+ 1 95.073 0.1 99.0264 C5H7S+ 1 99.0263 0.93 107.0856 C8H11+ 1 107.0855 1.06 108.0808 C7H10N+ 1 108.0808 0.13 110.0182 C6H6S+ 1 110.0185 -2.75 111.0263 C6H7S+ 1 111.0263 0.29 112.0341 C6H8S+ 1 112.0341 -0.56 113.0419 C6H9S+ 1 113.0419 -0.25 116.0262 C5H7ClN+ 2 116.0262 0.23 117.07 C9H9+ 1 117.0699 0.71 120.081 C8H10N+ 1 120.0808 1.7 122.0964 C8H12N+ 1 122.0964 -0.54 123.0262 C7H7S+ 1 123.0263 -0.63 124.0341 C7H8S+ 1 124.0341 0.22 125.0291 C6H7NS+ 1 125.0294 -1.93 125.042 C7H9S+ 1 125.0419 0.1 126.0372 C6H8NS+ 1 126.0372 -0.13 127.0211 C6H7OS+ 2 127.0212 -1.12 127.0451 C6H9NS+ 1 127.045 0.22 127.0574 C7H11S+ 1 127.0576 -1.32 128.0528 C6H10NS+ 1 128.0528 -0.13 129.0368 C6H9OS+ 2 129.0369 -0.64 133.0887 C9H11N+ 1 133.0886 0.67 134.0965 C9H12N+ 1 134.0964 0.4 135.0264 C8H7S+ 1 135.0263 0.98 135.1043 C9H13N+ 1 135.1043 0.44 137.0294 C7H7NS+ 1 137.0294 0.06 138.0372 C7H8NS+ 1 138.0372 -0.12 140.0529 C7H10NS+ 1 140.0528 0.31 149.0423 C9H9S+ 1 149.0419 2.5 150.0372 C8H8NS+ 1 150.0372 -0.11 151.0454 C8H9NS+ 1 151.045 2.64 151.0576 C9H11S+ 1 151.0576 0.08 152.0163 C7H6NOS+ 1 152.0165 -1.06 152.0529 C8H10NS+ 1 152.0528 0.22 153.0243 C7H7NOS+ 1 153.0243 0.02 153.0607 C8H11NS+ 1 153.0607 -0.14 154.0322 C7H8NOS+ 1 154.0321 0.45 154.0685 C8H12NS+ 1 154.0685 0.22 158.0368 C7H9ClNO+ 2 158.0367 0.2 159.0037 C7H8ClS+ 1 159.003 4.43 166.032 C8H8NOS+ 1 166.0321 -0.43 166.0686 C9H12NS+ 1 166.0685 0.5 167.0764 C9H13NS+ 1 167.0763 0.29 168.0842 C9H14NS+ 1 168.0841 0.49 174.0137 C7H9ClNS+ 2 174.0139 -0.83 186.0139 C8H9ClNS+ 2 186.0139 -0.08 202.0087 C8H9ClNOS+ 2 202.0088 -0.44 203.0165 C8H10ClNOS+ 2 203.0166 -0.41 204.0245 C8H11ClNOS+ 2 204.0244 0.25 244.0558 C11H15ClNOS+ 1 244.0557 0.33 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 58.9949 11487.4 3 73.0648 135680 40 76.9789 63255.8 18 77.0386 8755.4 2 93.0699 25416.9 7 94.0652 18483.1 5 95.073 32130.7 9 99.0264 22162.8 6 107.0856 9482.8 2 108.0808 35841.8 10 110.0182 8609.6 2 111.0263 693126.4 205 112.0341 20686.7 6 113.0419 44035.2 13 116.0262 13224.1 3 117.07 19445.5 5 120.081 23071.9 6 122.0964 15473.5 4 123.0262 7485.4 2 124.0341 42735.7 12 125.0291 10387.4 3 125.042 89257.2 26 126.0372 316384.8 93 127.0211 39044.1 11 127.0451 54960.5 16 127.0574 38394.4 11 128.0528 147522.3 43 129.0368 48533.5 14 133.0887 9892.8 2 134.0965 49440.2 14 135.0264 10454.4 3 135.1043 113896.2 33 137.0294 56883.3 16 138.0372 147209.5 43 140.0529 38295.1 11 149.0423 14302.9 4 150.0372 120118.3 35 151.0454 21130.7 6 151.0576 197668.3 58 152.0163 59092.1 17 152.0529 283681.7 84 153.0243 201006.9 59 153.0607 53280 15 154.0322 40715.4 12 154.0685 28415.9 8 158.0368 9842.5 2 159.0037 11317 3 166.032 68883.9 20 166.0686 99418.6 29 167.0764 286734.4 85 168.0842 3364533.8 999 174.0137 19441.2 5 186.0139 228060.8 67 202.0087 52829.8 15 203.0165 143432.4 42 204.0245 81949.8 24 244.0558 1792874.7 532 //