ACCESSION: EA026011
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 60%; R=15000; [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 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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 -0.02
  82.0651 1 C5H8N+ 82.0651 -0.07
  99.0268 1 C5H7S+ 99.0263 4.97
  111.0262 1 C6H7S+ 111.0263 -1.06
  112.0339 1 C6H8S+ 112.0341 -2.08
  125.0417 1 C7H9S+ 125.0419 -1.74
  126.037 1 C6H8NS+ 126.0372 -1.4
  127.045 1 C6H9NS+ 127.045 0.14
  128.0528 1 C6H10NS+ 128.0528 -0.6
  134.0963 1 C9H12N+ 134.0964 -1.16
  135.0263 1 C8H7S+ 135.0263 -0.35
  138.037 1 C7H8NS+ 138.0372 -1.35
  149.0417 1 C9H9S+ 149.0419 -1.93
  150.0374 1 C8H8NS+ 150.0372 1.49
  150.0495 1 C9H10S+ 150.0498 -1.75
  151.0447 1 C8H9NS+ 151.045 -2.33
  152.0161 1 C7H6NOS+ 152.0165 -2.11
  152.0527 1 C8H10NS+ 152.0528 -0.7
  166.0683 1 C9H12NS+ 166.0685 -1.06
  167.0394 1 C8H9NOS+ 167.0399 -3.51
  167.0762 1 C9H13NS+ 167.0763 -1.03
  168.0475 1 C8H10NOS+ 168.0478 -1.67
  168.084 1 C9H14NS+ 168.0841 -0.87
  176.1067 1 C11H14NO+ 176.107 -1.76
  194.0632 1 C10H12NOS+ 194.0634 -1.19
  210.0944 1 C11H16NOS+ 210.0947 -1.53
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  73.0648 5973.9 72
  82.0651 3712.5 45
  99.0268 2067.3 25
  111.0262 12261.2 149
  112.0339 6692.9 81
  125.0417 8999.9 109
  126.037 11776.3 143
  127.045 4887.7 59
  128.0528 5930.8 72
  134.0963 17795.7 217
  135.0263 2544.8 31
  138.037 11739.5 143
  149.0417 2478.3 30
  150.0374 3284.1 40
  150.0495 10141 123
  151.0447 2185.7 26
  152.0161 6250 76
  152.0527 60021.7 732
  166.0683 81884.2 999
  167.0394 3006.3 36
  167.0762 29443.8 359
  168.0475 6737.8 82
  168.084 46501.5 567
  176.1067 5671.7 69
  194.0632 11984.9 146
  210.0944 39359.9 480
