ACCESSION: EA026007
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 260
CH$NAME: Dimethenamide ESA
CH$NAME: 2-[(2,4-Dimethyl-3-thienyl)(1-methoxy-2-propanyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H19N1O5S2
CH$EXACT_MASS: 321.0705
CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)CS(=O)(=O)O)C(COC)C
CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
CH$LINK: PUBCHEM CID:6426850
CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4932270
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0782
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0777
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0647 1 C4H9O+ 73.0648 -0.98
  82.0653 1 C5H8N+ 82.0651 2
  91.0546 1 C7H7+ 91.0542 3.99
  94.0648 1 C6H8N+ 94.0651 -3.57
  95.0728 1 C6H9N+ 95.073 -2.01
  97.0107 1 C5H5S+ 97.0106 0.54
  105.0575 1 C7H7N+ 105.0573 2.18
  111.0262 1 C6H7S+ 111.0263 -1.15
  112.0344 1 C6H8S+ 112.0341 2.12
  113.029 1 C5H7NS+ 113.0294 -3.2
  119.0728 1 C8H9N+ 119.073 -0.93
  125.0288 1 C6H7NS+ 125.0294 -4.57
  125.0418 1 C7H9S+ 125.0419 -0.78
  126.037 1 C6H8NS+ 126.0372 -1.32
  127.0448 1 C6H9NS+ 127.045 -1.98
  128.053 1 C6H10NS+ 128.0528 0.88
  132.0805 1 C9H10N+ 132.0808 -1.71
  133.0886 1 C9H11N+ 133.0886 0.07
  134.0963 1 C9H12N+ 134.0964 -0.71
  135.0266 1 C8H7S+ 135.0263 2.02
  138.037 1 C7H8NS+ 138.0372 -1.57
  149.0416 1 C9H9S+ 149.0419 -2.2
  150.0372 1 C8H8NS+ 150.0372 -0.18
  151.0447 1 C8H9NS+ 151.045 -2.26
  152.0163 1 C7H6NOS+ 152.0165 -1.06
  152.0527 1 C8H10NS+ 152.0528 -0.97
  166.0321 1 C8H8NOS+ 166.0321 0.11
  166.0682 1 C9H12NS+ 166.0685 -1.55
  167.076 1 C9H13NS+ 167.0763 -2.11
  168.0845 1 C9H14NS+ 168.0841 2.1
  290.0563 1 C10H14N2O6S+ 290.0567 -1.44
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  73.0647 5619.1 74
  82.0653 2999 39
  91.0546 4732.7 62
  94.0648 7010.4 92
  95.0728 9108.4 120
  97.0107 4283.5 56
  105.0575 3800.4 50
  111.0262 32813.9 434
  112.0344 5735.1 75
  113.029 3143 41
  119.0728 14512.9 192
  125.0288 7606.8 100
  125.0418 19089.7 252
  126.037 50982.1 674
  127.0448 5156.6 68
  128.053 3713.6 49
  132.0805 3621 47
  133.0886 8527.1 112
  134.0963 32935.2 435
  135.0266 7362 97
  138.037 31406.9 415
  149.0416 10415.2 137
  150.0372 10507.2 139
  151.0447 14252 188
  152.0163 37878 501
  152.0527 75501.3 999
  166.0321 14307 189
  166.0682 34112.2 451
  167.076 2975.1 39
  168.0845 5963.4 78
  290.0563 5517.9 73
