ACCESSION: MSBNK-Eawag-EA025910
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 45%; 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 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 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 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$SPLASH: splash10-0006-0970000000-3a278b374d6ddcbf4f48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 0.26
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0542 C6H7+ 1 79.0542 -0.08
  93.0699 C7H9+ 1 93.0699 0.68
  94.0653 C6H8N+ 1 94.0651 1.64
  95.073 C6H9N+ 1 95.073 0.52
  99.0265 C5H7S+ 1 99.0263 2.14
  104.0495 C7H6N+ 1 104.0495 0.52
  105.0574 C7H7N+ 1 105.0573 0.56
  108.0808 C7H10N+ 1 108.0808 0.32
  111.0263 C6H7S+ 1 111.0263 0.38
  112.0341 C6H8S+ 1 112.0341 0.15
  113.0297 C5H7NS+ 1 113.0294 2.46
  113.042 C6H9S+ 1 113.0419 0.55
  114.0373 C5H8NS+ 1 114.0372 1.08
  120.0808 C8H10N+ 1 120.0808 -0.05
  125.042 C7H9S+ 1 125.0419 0.18
  126.0373 C6H8NS+ 1 126.0372 0.5
  127.0212 C6H7OS+ 1 127.0212 -0.25
  127.0451 C6H9NS+ 1 127.045 0.69
  127.0576 C7H11S+ 1 127.0576 -0.14
  128.0529 C6H10NS+ 1 128.0528 0.65
  129.037 C6H9OS+ 1 129.0369 0.76
  132.081 C9H10N+ 1 132.0808 1.4
  133.0886 C9H11N+ 1 133.0886 0.22
  134.0966 C9H12N+ 1 134.0964 0.93
  135.1042 C9H13N+ 1 135.1043 -0.08
  138.0373 C7H8NS+ 1 138.0372 0.6
  139.0213 C7H7OS+ 1 139.0212 0.85
  139.0448 C7H9NS+ 1 139.045 -1.31
  140.0531 C7H10NS+ 1 140.0528 1.74
  142.0319 C6H8NOS+ 1 142.0321 -1.14
  149.0422 C9H9S+ 1 149.0419 1.83
  151.0577 C9H11S+ 1 151.0576 0.41
  152.0166 C7H6NOS+ 1 152.0165 1.18
  152.0529 C8H10NS+ 1 152.0528 0.55
  153.0244 C7H7NOS+ 1 153.0243 0.87
  153.0606 C8H11NS+ 1 153.0607 -0.66
  153.0739 C9H13S+ 1 153.0732 4.26
  154.0322 C7H8NOS+ 1 154.0321 0.32
  155.04 C7H9NOS+ 1 155.0399 0.48
  156.048 C7H10NOS+ 1 156.0478 1.47
  160.0754 C10H10NO+ 1 160.0757 -1.56
  161.0834 C10H11NO+ 1 161.0835 -0.41
  163.0451 C9H9NS+ 1 163.045 0.66
  166.0686 C9H12NS+ 1 166.0685 0.38
  167.0763 C9H13NS+ 1 167.0763 0.05
  168.0842 C9H14NS+ 1 168.0841 0.08
  178.0687 C10H12NS+ 1 178.0685 1.2
  194.0635 C10H12NOS+ 1 194.0634 0.25
  196.0791 C10H14NOS+ 1 196.0791 0.35
  198.0946 C10H16NOS+ 1 198.0947 -0.77
  200.0383 C8H10NO3S+ 1 200.0376 3.7
  200.11 C10H18NOS+ 1 200.1104 -1.76
  212.0741 C10H14NO2S+ 1 212.074 0.4
  240.0688 C11H14NO3S+ 1 240.0689 -0.21
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  73.0648 541344.1 54
  77.0386 21971.6 2
  79.0542 33863.3 3
  93.0699 19085.1 1
  94.0653 62276.2 6
  95.073 37654.1 3
  99.0265 14274.9 1
  104.0495 42189.9 4
  105.0574 49336.3 4
  108.0808 34310.1 3
  111.0263 1183349.7 119
  112.0341 65412.8 6
  113.0297 30094.3 3
  113.042 242092.4 24
  114.0373 42907.1 4
  120.0808 26263.5 2
  125.042 113307.5 11
  126.0373 1322612.7 133
  127.0212 61428.3 6
  127.0451 50401.5 5
  127.0576 58317.4 5
  128.0529 189254.9 19
  129.037 125429 12
  132.081 52967.5 5
  133.0886 94467.7 9
  134.0966 56076.1 5
  135.1042 233255.2 23
  138.0373 1418705.2 142
  139.0213 54681.1 5
  139.0448 13821.6 1
  140.0531 51725.8 5
  142.0319 24416.9 2
  149.0422 26867 2
  151.0577 148514.8 14
  152.0166 76918.7 7
  152.0529 202608 20
  153.0244 38571.4 3
  153.0606 83032 8
  153.0739 15429.6 1
  154.0322 1459415.2 147
  155.04 47898.8 4
  156.048 52220.9 5
  160.0754 13199.8 1
  161.0834 14763.9 1
  163.0451 14003.6 1
  166.0686 875087.7 88
  167.0763 172787.1 17
  168.0842 2309397.2 232
  178.0687 48166.1 4
  194.0635 235237.9 23
  196.0791 751622.8 75
  198.0946 93208 9
  200.0383 20134.3 2
  200.11 31801 3
  212.0741 228754 23
  240.0688 9913462.4 999
//