ACCESSION: EA253513
RECORD_TITLE: Dimethachlor 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  59.0491 1 C3H7O+ 59.0491 0.15
  68.0495 1 C4H6N+ 68.0495 0.65
  77.0386 1 C6H5+ 77.0386 0.3
  79.0542 1 C6H7+ 79.0542 0.3
  91.0543 1 C7H7+ 91.0542 0.37
  103.0542 1 C8H7+ 103.0542 0.13
  105.07 1 C8H9+ 105.0699 0.7
  106.0653 1 C7H8N+ 106.0651 1.83
  106.0777 1 C8H10+ 106.0777 0.17
  107.073 1 C7H9N+ 107.073 0.65
  107.0857 1 C8H11+ 107.0855 1.24
  115.0543 1 C9H7+ 115.0542 0.99
  117.0573 1 C8H7N+ 117.0573 0.17
  118.0652 1 C8H8N+ 118.0651 0.21
  119.0856 1 C9H11+ 119.0855 0.36
  120.0808 1 C8H10N+ 120.0808 -0.13
  121.0886 1 C8H11N+ 121.0886 0.16
  123.0802 1 C8H11O+ 123.0804 -2.12
  129.07 1 C10H9+ 129.0699 0.65
  130.0651 1 C9H8N+ 130.0651 -0.12
  130.0774 1 C10H10+ 130.0777 -2.09
  131.073 1 C9H9N+ 131.073 0.6
  132.0808 1 C9H10N+ 132.0808 -0.04
  133.076 1 C8H9N2+ 133.076 -0.26
  133.0885 1 C9H11N+ 133.0886 -0.53
  134.0964 1 C9H12N+ 134.0964 -0.19
  144.0808 1 C10H10N+ 144.0808 0.24
  145.0886 1 C10H11N+ 145.0886 -0.01
  146.0965 1 C10H12N+ 146.0964 0.23
  147.1043 1 C10H13N+ 147.1043 0.13
  148.112 1 C10H14N+ 148.1121 -0.31
  156.0808 1 C11H10N+ 156.0808 0.16
  158.0964 1 C11H12N+ 158.0964 -0.23
  159.1043 1 C11H13N+ 159.1043 0.5
  174.0914 1 C11H12NO+ 174.0913 0.34
  188.1074 1 C12H14NO+ 188.107 2.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.0491 8511.5 1
  68.0495 93070.2 18
  77.0386 29237.4 5
  79.0542 80708.2 16
  91.0543 56218.7 11
  103.0542 84575.4 17
  105.07 989931.9 201
  106.0653 15978.5 3
  106.0777 19593.5 3
  107.073 5121.2 1
  107.0857 14139 2
  115.0543 16701.9 3
  117.0573 438504.8 89
  118.0652 89039.3 18
  119.0856 50566.3 10
  120.0808 74236.4 15
  121.0886 38127.6 7
  123.0802 5006.1 1
  129.07 40511 8
  130.0651 125489.5 25
  130.0774 12213.5 2
  131.073 1186194.3 241
  132.0808 4910657.8 999
  133.076 59476.2 12
  133.0885 71081.3 14
  134.0964 54718 11
  144.0808 221887.4 45
  145.0886 71268.6 14
  146.0965 2701929.9 549
  147.1043 52314.3 10
  148.112 162978.9 33
  156.0808 10609.1 2
  158.0964 204830.8 41
  159.1043 41901.7 8
  174.0914 1193815.3 242
  188.1074 9011.5 1
