ACCESSION: EA026006
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 0.53
  82.065 1 C5H8N+ 82.0651 -1.78
  95.0729 1 C6H9N+ 95.073 -0.43
  111.0263 1 C6H7S+ 111.0263 -0.16
  112.0342 1 C6H8S+ 112.0341 0.6
  113.0296 1 C5H7NS+ 113.0294 1.75
  119.0725 1 C8H9N+ 119.073 -4.12
  120.0807 1 C8H10N+ 120.0808 -0.71
  125.0297 1 C6H7NS+ 125.0294 2.63
  125.0419 1 C7H9S+ 125.0419 -0.46
  126.0371 1 C6H8NS+ 126.0372 -0.45
  127.0215 1 C6H7OS+ 127.0212 2.11
  127.045 1 C6H9NS+ 127.045 -0.17
  128.0527 1 C6H10NS+ 128.0528 -1.15
  133.0886 1 C9H11N+ 133.0886 -0.01
  134.0963 1 C9H12N+ 134.0964 -0.71
  135.0267 1 C8H7S+ 135.0263 3.13
  135.104 1 C9H13N+ 135.1043 -1.71
  138.037 1 C7H8NS+ 138.0372 -1.35
  149.0417 1 C9H9S+ 149.0419 -1.53
  150.0375 1 C8H8NS+ 150.0372 1.69
  150.0502 1 C9H10S+ 150.0498 2.78
  151.0444 1 C8H9NS+ 151.045 -4.31
  152.0162 1 C7H6NOS+ 152.0165 -1.46
  152.0528 1 C8H10NS+ 152.0528 -0.57
  153.06 1 C8H11NS+ 153.0607 -4.32
  166.0323 1 C8H8NOS+ 166.0321 0.96
  166.0684 1 C9H12NS+ 166.0685 -0.82
  167.0762 1 C9H13NS+ 167.0763 -1.03
  168.0476 1 C8H10NOS+ 168.0478 -1.26
  168.084 1 C9H14NS+ 168.0841 -0.75
  176.107 1 C11H14NO+ 176.107 0.34
  194.0631 1 C10H12NOS+ 194.0634 -1.71
  290.0565 1 C10H14N2O6S+ 290.0567 -0.75
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  73.0648 11344.2 88
  82.065 3640.6 28
  95.0729 4051.9 31
  111.0263 41447.3 323
  112.0342 11819.3 92
  113.0296 2902.8 22
  119.0725 5670.1 44
  120.0807 3422.1 26
  125.0297 6033.3 47
  125.0419 20779.8 162
  126.0371 52435.9 408
  127.0215 2685.8 20
  127.045 6329.3 49
  128.0527 8230 64
  133.0886 8431.2 65
  134.0963 42611.4 332
  135.0267 9233.3 72
  135.104 5835.3 45
  138.037 39778.9 310
  149.0417 7112.4 55
  150.0375 11048.9 86
  150.0502 8244.8 64
  151.0444 7426.9 57
  152.0162 28384.6 221
  152.0528 128106 999
  153.06 3494.6 27
  166.0323 13491.7 105
  166.0684 90913.4 708
  167.0762 14524.6 113
  168.0476 7313.6 57
  168.084 28682.6 223
  176.107 5553.8 43
  194.0631 11490.4 89
  290.0565 3360.8 26
