ACCESSION: EA026013
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 90%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0542 1 C7H7+ 91.0542 -0.18
  94.065 1 C6H8N+ 94.0651 -1.23
  95.0728 1 C6H9N+ 95.073 -1.37
  97.0108 1 C5H5S+ 97.0106 1.06
  99.0262 1 C5H7S+ 99.0263 -0.99
  105.0572 1 C7H7N+ 105.0573 -1.15
  111.0262 1 C6H7S+ 111.0263 -0.97
  112.034 1 C6H8S+ 112.0341 -0.83
  119.0728 1 C8H9N+ 119.073 -1.35
  120.0808 1 C8H10N+ 120.0808 0.29
  125.0294 1 C6H7NS+ 125.0294 0.07
  125.0419 1 C7H9S+ 125.0419 -0.7
  126.0371 1 C6H8NS+ 126.0372 -1.01
  128.0523 1 C6H10NS+ 128.0528 -4.5
  132.0806 1 C9H10N+ 132.0808 -1.25
  133.0884 1 C9H11N+ 133.0886 -1.51
  134.0963 1 C9H12N+ 134.0964 -0.94
  135.0262 1 C8H7S+ 135.0263 -0.58
  138.0371 1 C7H8NS+ 138.0372 -0.85
  149.0417 1 C9H9S+ 149.0419 -1.53
  150.0372 1 C8H8NS+ 150.0372 0.16
  151.0449 1 C8H9NS+ 151.045 -0.54
  152.0163 1 C7H6NOS+ 152.0165 -1.06
  152.0526 1 C8H10NS+ 152.0528 -1.29
  153.0606 1 C8H11NS+ 153.0607 -0.34
  166.032 1 C8H8NOS+ 166.0321 -0.91
  166.0683 1 C9H12NS+ 166.0685 -1.25
  290.0565 1 C10H14N2O6S+ 290.0567 -0.58
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.0542 1544.9 45
  94.065 2410.6 70
  95.0728 3837 112
  97.0108 2506.2 73
  99.0262 1374.7 40
  105.0572 1636.3 48
  111.0262 13523.6 398
  112.034 2511.6 73
  119.0728 6024.6 177
  120.0808 1353.2 39
  125.0294 4830.6 142
  125.0419 8063.2 237
  126.0371 24784.7 729
  128.0523 1832.7 53
  132.0806 2949 86
  133.0884 2591.5 76
  134.0963 13267.6 390
  135.0262 3576.7 105
  138.0371 11091.6 326
  149.0417 2608.1 76
  150.0372 5189.5 152
  151.0449 4371.7 128
  152.0163 15919.8 468
  152.0526 33926 999
  153.0606 1742.3 51
  166.032 1871.5 55
  166.0683 12975.8 382
  290.0565 1656.4 48
