MassBank Record: EA025904



 Dimethenamid OXA; 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: EA025904
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: C12H17N1O4S1 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
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 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.0948 MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951 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: splash10-0006-0960000000-a78e711b84587c1c3048 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 0.12 79.0542 C6H7+ 1 79.0542 -0.84 93.07 C7H9+ 1 93.0699 1.86 94.0652 C6H8N+ 1 94.0651 0.79 95.073 C6H9N+ 1 95.073 0.62 99.0267 C5H7S+ 1 99.0263 3.66 101.0422 C5H9S+ 1 101.0419 2.89 104.0493 C7H6N+ 1 104.0495 -1.78 105.0574 C7H7N+ 1 105.0573 0.66 108.081 C7H10N+ 1 108.0808 2.35 111.0263 C6H7S+ 1 111.0263 0.11 112.0341 C6H8S+ 1 112.0341 -0.47 113.0291 C5H7NS+ 1 113.0294 -2.58 113.042 C6H9S+ 1 113.0419 0.55 114.0372 C5H8NS+ 1 114.0372 0.38 117.0703 C9H9+ 1 117.0699 3.7 120.0443 C7H6NO+ 1 120.0444 -1 120.0806 C8H10N+ 1 120.0808 -1.8 125.0421 C7H9S+ 1 125.0419 0.9 126.0372 C6H8NS+ 1 126.0372 -0.05 127.0213 C6H7OS+ 1 127.0212 0.77 127.0453 C6H9NS+ 1 127.045 2.27 127.0575 C7H11S+ 1 127.0576 -0.77 128.0529 C6H10NS+ 1 128.0528 0.34 129.0368 C6H9OS+ 1 129.0369 -0.56 132.0808 C9H10N+ 1 132.0808 0.18 133.0885 C9H11N+ 1 133.0886 -0.61 134.096 C9H12N+ 1 134.0964 -2.88 135.1044 C9H13N+ 1 135.1043 0.81 138.0372 C7H8NS+ 1 138.0372 0.31 139.0213 C7H7OS+ 1 139.0212 0.92 139.058 C8H11S+ 1 139.0576 2.68 140.0526 C7H10NS+ 1 140.0528 -1.98 142.0325 C6H8NOS+ 1 142.0321 3.09 149.0419 C9H9S+ 1 149.0419 -0.66 151.0449 C8H9NS+ 1 151.045 -0.54 151.0575 C9H11S+ 1 151.0576 -0.85 152.0162 C7H6NOS+ 1 152.0165 -1.72 152.0527 C8H10NS+ 1 152.0528 -0.7 153.0241 C7H7NOS+ 1 153.0243 -0.89 153.0604 C8H11NS+ 1 153.0607 -1.64 154.0321 C7H8NOS+ 1 154.0321 -0.33 155.0404 C7H9NOS+ 1 155.0399 2.93 156.0478 C7H10NOS+ 1 156.0478 -0.01 161.084 C10H11NO+ 1 161.0835 3.01 166.0685 C9H12NS+ 1 166.0685 -0.1 167.0763 C9H13NS+ 1 167.0763 -0.37 168.0841 C9H14NS+ 1 168.0841 -0.16 178.0683 C10H12NS+ 1 178.0685 -0.99 179.0408 C9H9NOS+ 1 179.0399 4.99 194.0634 C10H12NOS+ 1 194.0634 -0.16 196.079 C10H14NOS+ 1 196.0791 -0.31 198.0948 C10H16NOS+ 1 198.0947 0.55 200.1106 C10H18NOS+ 1 200.1104 1.04 212.074 C10H14NO2S+ 1 212.074 -0.03 240.0688 C11H14NO3S+ 1 240.0689 -0.42 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 73.0648 747761.1 59 79.0542 59927.3 4 93.07 36176.8 2 94.0652 48064.4 3 95.073 50150.6 3 99.0267 19890.9 1 101.0422 18421.2 1 104.0493 64555.8 5 105.0574 68978.8 5 108.081 45425.1 3 111.0263 1602324.7 126 112.0341 94190.8 7 113.0291 74231.4 5 113.042 379193.9 29 114.0372 54435.9 4 117.0703 27223.3 2 120.0443 26501.9 2 120.0806 63059.6 4 125.0421 170269.6 13 126.0372 1726344.1 136 127.0213 99474 7 127.0453 97434 7 127.0575 55971.5 4 128.0529 250539.7 19 129.0368 182286.4 14 132.0808 102169.7 8 133.0885 124185 9 134.096 56249.9 4 135.1044 361244.3 28 138.0372 1814204.4 143 139.0213 65400.5 5 139.058 22313.4 1 140.0526 76011.3 6 142.0325 27592.5 2 149.0419 50097.8 3 151.0449 34554.5 2 151.0575 206181.9 16 152.0162 88292.4 6 152.0527 319975.5 25 153.0241 73813 5 153.0604 138228.7 10 154.0321 1979309.9 156 155.0404 73994.6 5 156.0478 91364.2 7 161.084 26687.9 2 166.0685 1103314.6 87 167.0763 272253.7 21 168.0841 3010746.5 237 178.0683 80963.4 6 179.0408 24631.1 1 194.0634 345568.4 27 196.079 1017078.4 80 198.0948 114274.8 9 200.1106 63897.9 5 212.074 275255.5 21 240.0688 12640751.3 999 //