ACCESSION: MSBNK-Eawag-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: 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 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 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
//