ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER 82842
CH$LINK: COMPTOX DTXSID4032376

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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
//