ACCESSION: EA026005
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0647 1 C4H9O+ 73.0648 -1.11
  82.0649 1 C5H8N+ 82.0651 -2.51
  111.0262 1 C6H7S+ 111.0263 -0.88
  112.0339 1 C6H8S+ 112.0341 -1.99
  113.0417 1 C6H9S+ 113.0419 -2.37
  125.0417 1 C7H9S+ 125.0419 -1.58
  126.0369 1 C6H8NS+ 126.0372 -2.43
  127.0212 1 C6H7OS+ 127.0212 0.06
  127.0453 1 C6H9NS+ 127.045 2.11
  128.0525 1 C6H10NS+ 128.0528 -2.71
  133.0882 1 C9H11N+ 133.0886 -2.64
  134.0963 1 C9H12N+ 134.0964 -1.01
  135.0263 1 C8H7S+ 135.0263 0.09
  135.1043 1 C9H13N+ 135.1043 0.29
  138.037 1 C7H8NS+ 138.0372 -1.5
  149.042 1 C9H9S+ 149.0419 0.69
  150.0495 1 C9H10S+ 150.0498 -1.68
  152.0157 1 C7H6NOS+ 152.0165 -4.68
  152.0526 1 C8H10NS+ 152.0528 -1.56
  166.0682 1 C9H12NS+ 166.0685 -1.97
  167.0392 1 C8H9NOS+ 167.0399 -4.29
  167.0761 1 C9H13NS+ 167.0763 -1.57
  168.0476 1 C8H10NOS+ 168.0478 -0.96
  168.0838 1 C9H14NS+ 168.0841 -1.83
  176.1061 1 C11H14NO+ 176.107 -4.83
  194.0632 1 C10H12NOS+ 194.0634 -1.24
  209.0861 1 C11H15NOS+ 209.0869 -3.57
  210.0944 1 C11H16NOS+ 210.0947 -1.39
  290.0512 1 C11H16NO4S2+ 290.0515 -1.09
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  73.0647 17212.3 112
  82.0649 6682.8 43
  111.0262 28053.1 183
  112.0339 9988.7 65
  113.0417 5127.4 33
  125.0417 18078.2 118
  126.0369 23315.4 152
  127.0212 4929.9 32
  127.0453 5804.3 38
  128.0525 13198.5 86
  133.0882 2835.3 18
  134.0963 33181.1 217
  135.0263 5031.9 32
  135.1043 4188.3 27
  138.037 29554.7 193
  149.042 4883.9 32
  150.0495 20913.5 137
  152.0157 11852.2 77
  152.0526 105993.2 694
  166.0682 152388.2 999
  167.0392 6228.5 40
  167.0761 56510.5 370
  168.0476 14785.3 96
  168.0838 84110.6 551
  176.1061 11046.1 72
  194.0632 10967.6 71
  209.0861 7567.6 49
  210.0944 82726.8 542
  290.0512 11289.6 74
