ACCESSION: EA026012
RECORD_TITLE: Dimethenamide ESA; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 0.12
  94.0649 1 C6H8N+ 94.0651 -2.51
  95.0726 1 C6H9N+ 95.073 -3.58
  111.0262 1 C6H7S+ 111.0263 -1.24
  112.0339 1 C6H8S+ 112.0341 -2.17
  113.0422 1 C6H9S+ 113.0419 2.59
  119.0729 1 C8H9N+ 119.073 -0.76
  120.0804 1 C8H10N+ 120.0808 -2.8
  125.0291 1 C6H7NS+ 125.0294 -2.09
  125.0418 1 C7H9S+ 125.0419 -1.26
  126.037 1 C6H8NS+ 126.0372 -1.48
  127.0448 1 C6H9NS+ 127.045 -1.51
  128.0526 1 C6H10NS+ 128.0528 -1.77
  132.0805 1 C9H10N+ 132.0808 -2.39
  134.0962 1 C9H12N+ 134.0964 -1.53
  135.0264 1 C8H7S+ 135.0263 0.68
  135.1038 1 C9H13N+ 135.1043 -3.41
  138.037 1 C7H8NS+ 138.0372 -1.06
  149.0417 1 C9H9S+ 149.0419 -1.66
  150.0366 1 C8H8NS+ 150.0372 -3.91
  150.0492 1 C9H10S+ 150.0498 -3.62
  151.0448 1 C8H9NS+ 151.045 -1.53
  152.0161 1 C7H6NOS+ 152.0165 -2.64
  152.0526 1 C8H10NS+ 152.0528 -1.49
  166.0318 1 C8H8NOS+ 166.0321 -1.75
  166.0682 1 C9H12NS+ 166.0685 -1.97
  167.0759 1 C9H13NS+ 167.0763 -2.29
  168.0474 1 C8H10NOS+ 168.0478 -1.91
  168.084 1 C9H14NS+ 168.0841 -1.11
  176.107 1 C11H14NO+ 176.107 0.22
  194.063 1 C10H12NOS+ 194.0634 -2.22
  210.0951 1 C11H16NOS+ 210.0947 1.71
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  73.0648 4260.6 77
  94.0649 3248.7 59
  95.0726 2840.3 51
  111.0262 14868.4 272
  112.0339 5198.9 95
  113.0422 3207.1 58
  119.0729 5778.7 105
  120.0804 2654.9 48
  125.0291 3267 59
  125.0418 7932.8 145
  126.037 22014.1 402
  127.0448 3753.8 68
  128.0526 4275 78
  132.0805 2424.3 44
  134.0962 20260 370
  135.0264 3487.8 63
  135.1038 3382.6 61
  138.037 18180.5 332
  149.0417 4119.5 75
  150.0366 2387.6 43
  150.0492 3783.4 69
  151.0448 4039.3 73
  152.0161 12297.7 225
  152.0526 54584.8 999
  166.0318 5085.3 93
  166.0682 41005.1 750
  167.0759 6079.8 111
  168.0474 4090.6 74
  168.084 11199.5 204
  176.107 3191.9 58
  194.063 6367.7 116
  210.0951 3607.9 66
