ACCESSION: EA253506
RECORD_TITLE: Dimethachlor 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  59.0492 1 C3H7O+ 59.0491 0.83
  68.0495 1 C4H6N+ 68.0495 0.21
  79.0543 1 C6H7+ 79.0542 0.8
  85.0524 1 C4H7NO+ 85.0522 1.7
  91.0543 1 C7H7+ 91.0542 1.35
  103.0541 1 C8H7+ 103.0542 -1.52
  105.0699 1 C8H9+ 105.0699 0.32
  106.0775 1 C8H10+ 106.0777 -2.28
  107.0854 1 C8H11+ 107.0855 -1.56
  117.0573 1 C8H7N+ 117.0573 -0.09
  118.0652 1 C8H8N+ 118.0651 0.54
  119.0855 1 C9H11+ 119.0855 -0.39
  120.0808 1 C8H10N+ 120.0808 0.2
  121.0886 1 C8H11N+ 121.0886 0.08
  122.0964 1 C8H12N+ 122.0964 -0.62
  129.0699 1 C10H9+ 129.0699 0.03
  130.0649 1 C9H8N+ 130.0651 -1.43
  130.0782 1 C10H10+ 130.0777 3.83
  131.073 1 C9H9N+ 131.073 0.22
  131.0854 1 C10H11+ 131.0855 -1.12
  132.0808 1 C9H10N+ 132.0808 0.11
  133.0759 1 C8H9N2+ 133.076 -1.16
  133.0885 1 C9H11N+ 133.0886 -0.68
  134.0962 1 C9H12N+ 134.0964 -1.91
  144.0807 1 C10H10N+ 144.0808 -0.18
  145.0886 1 C10H11N+ 145.0886 0.2
  146.0966 1 C10H12N+ 146.0964 0.85
  147.1042 1 C10H13N+ 147.1043 -0.14
  148.112 1 C10H14N+ 148.1121 -0.31
  156.0807 1 C11H10N+ 156.0808 -0.55
  158.0964 1 C11H12N+ 158.0964 -0.29
  159.1042 1 C11H13N+ 159.1043 -0.51
  160.0755 1 C10H10NO+ 160.0757 -1.19
  160.1116 1 C11H14N+ 160.1121 -3.03
  174.0915 1 C11H12NO+ 174.0913 0.8
  176.107 1 C11H14NO+ 176.107 -0.23
  188.1071 1 C12H14NO+ 188.107 0.64
  204.1017 1 C12H14NO2+ 204.1019 -0.96
  206.1181 1 C12H16NO2+ 206.1176 2.45
  270.0967 1 C12H16NO6+ 270.0972 -1.94
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  59.0492 13835.1 1
  68.0495 193917.3 23
  79.0543 30616.9 3
  85.0524 9276.8 1
  91.0543 35453.9 4
  103.0541 35263.5 4
  105.0699 575320.8 69
  106.0775 25974.1 3
  107.0854 32028 3
  117.0573 110157.6 13
  118.0652 79460.3 9
  119.0855 62338.5 7
  120.0808 69189.9 8
  121.0886 46138 5
  122.0964 8276.4 1
  129.0699 31331.6 3
  130.0649 36719.1 4
  130.0782 33348.5 4
  131.073 533361.9 64
  131.0854 42609.4 5
  132.0808 8260640.2 999
  133.0759 42567 5
  133.0885 103643.4 12
  134.0962 61139.6 7
  144.0807 210622.8 25
  145.0886 140668.3 17
  146.0966 3691419 446
  147.1042 639258.2 77
  148.112 637779.6 77
  156.0807 11426.5 1
  158.0964 222019.6 26
  159.1042 182999.1 22
  160.0755 14687.3 1
  160.1116 18170.4 2
  174.0915 5058794.2 611
  176.107 21417.5 2
  188.1071 26083.3 3
  204.1017 54077.1 6
  206.1181 26686.5 3
  270.0967 38382.2 4
