ACCESSION: EA253510
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; 45%; 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 2535
CH$NAME: Dimethachlor ESA
CH$NAME: 2-[(2,6-dimethylphenyl)(2-methoxyethyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19NO5S
CH$EXACT_MASS: 301.0984
CH$SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057
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$ANNOTATION: m/z num {formula mass error(ppm)}
  68.0495 1 C4H6N+ 68.0495 0.65
  130.0777 1 C10H10+ 130.0777 0.22
  131.0732 1 C9H9N+ 131.073 2.21
  131.0856 1 C10H11+ 131.0855 0.86
  132.0809 1 C9H10N+ 132.0808 1.09
  144.0802 1 C10H10N+ 144.0808 -4.2
  145.0887 1 C10H11N+ 145.0886 0.82
  146.0966 1 C10H12N+ 146.0964 0.85
  147.1043 1 C10H13N+ 147.1043 0.47
  148.1121 1 C10H14N+ 148.1121 0.3
  159.1043 1 C11H13N+ 159.1043 0.56
  160.1121 1 C11H14N+ 160.1121 -0.04
  174.0914 1 C11H12NO+ 174.0913 0.46
  188.107 1 C12H14NO+ 188.107 0.21
  189.1149 1 C12H15NO+ 189.1148 0.5
  190.1226 1 C12H16NO+ 190.1226 -0.11
  204.102 1 C12H14NO2+ 204.1019 0.46
  206.1176 1 C12H16NO2+ 206.1176 0.41
  252.069 1 C12H14NO3S+ 252.0689 0.31
  270.0794 1 C12H16NO4S+ 270.0795 -0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.0495 118937.1 15
  130.0777 21469.7 2
  131.0732 13193 1
  131.0856 15770.6 2
  132.0809 1577664.4 211
  144.0802 10639.8 1
  145.0887 68942.2 9
  146.0966 330923.2 44
  147.1043 3768831.5 505
  148.1121 679181.2 91
  159.1043 123405.5 16
  160.1121 47591.6 6
  174.0914 4099913.2 550
  188.107 18011.2 2
  189.1149 621660.7 83
  190.1226 90717.8 12
  204.102 52197.9 7
  206.1176 344965.2 46
  252.069 117706.9 15
  270.0794 7443711.1 999
