ACCESSION: MSBNK-Eawag-EA070713
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 707

CH$NAME: Dimethachlor
CH$NAME: 2-chloranyl-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO₂
CH$EXACT_MASS: 255.1021
CH$SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 50563-36-5
CH$LINK: PUBCHEM CID:39722
CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36319
CH$LINK: COMPTOX DTXSID3058111

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.1106
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0532-1900000000-c1b6ecb6f964ec066076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.9949 C2H3ClN+ 1 75.9949 0.09
  76.9789 C2H2ClO+ 1 76.9789 0.28
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0543 C6H7+ 1 79.0542 0.42
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 -0.18
  95.049 C6H7O+ 1 95.0491 -0.96
  103.0542 C8H7+ 1 103.0542 0.13
  105.0699 C8H9+ 1 105.0699 0.32
  106.065 C7H8N+ 1 106.0651 -0.71
  106.0777 C8H10+ 1 106.0777 -0.02
  107.073 C7H9N+ 1 107.073 0.09
  107.0855 C8H11+ 1 107.0855 -0.44
  115.0542 C9H7+ 1 115.0542 -0.32
  116.062 C9H8+ 1 116.0621 -0.27
  117.0573 C8H7N+ 1 117.0573 0.08
  117.0698 C9H9+ 1 117.0699 -0.74
  118.0651 C8H8N+ 1 118.0651 0.12
  119.073 C8H9N+ 1 119.073 0.67
  119.0855 C9H11+ 1 119.0855 -0.06
  120.0808 C8H10N+ 1 120.0808 0.12
  121.0648 C8H9O+ 2 121.0648 0.15
  121.0887 C8H11N+ 1 121.0886 0.41
  121.1012 C9H13+ 1 121.1012 -0.22
  122.0964 C8H12N+ 1 122.0964 -0.54
  123.0804 C8H11O+ 2 123.0804 -0.17
  129.0699 C10H9+ 1 129.0699 -0.21
  130.0651 C9H8N+ 1 130.0651 -0.2
  131.0729 C9H9N+ 1 131.073 -0.08
  131.0855 C10H11+ 1 131.0855 0.02
  132.0808 C9H10N+ 1 132.0808 0.18
  133.0886 C9H11N+ 1 133.0886 -0.01
  134.0964 C9H12N+ 1 134.0964 -0.27
  144.0808 C10H10N+ 1 144.0808 0.03
  145.0886 C10H11N+ 1 145.0886 0.13
  146.0965 C10H12N+ 1 146.0964 0.23
  147.0679 C9H9NO+ 1 147.0679 0.17
  147.104 C10H13N+ 1 147.1043 -1.57
  148.1121 C10H14N+ 1 148.1121 0.37
  153.0464 C9H10Cl+ 1 153.0466 -1.2
  158.0966 C11H12N+ 1 158.0964 1.04
  160.0759 C10H10NO+ 1 160.0757 1.06
  173.0159 C11H6Cl+ 1 173.0153 3.44
  174.0913 C11H12NO+ 1 174.0913 -0.17
  224.0834 C12H15ClNO+ 1 224.0837 -1.02
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  75.9949 6560.2 5
  76.9789 66212.9 53
  77.0386 117150.5 94
  79.0543 345573.3 279
  91.0542 120985.7 97
  93.0699 20912.7 16
  95.049 14435.9 11
  103.0542 201513.2 163
  105.0699 1015399.5 821
  106.065 5031.1 4
  106.0777 49192.8 39
  107.073 18686.9 15
  107.0855 26516.9 21
  115.0542 9179.5 7
  116.062 27974.2 22
  117.0573 78597.7 63
  117.0698 5501.8 4
  118.0651 257822.3 208
  119.073 14305.7 11
  119.0855 53493.4 43
  120.0808 87520.5 70
  121.0648 44592.9 36
  121.0887 9120.6 7
  121.1012 14644.7 11
  122.0964 30500.6 24
  123.0804 9241.3 7
  129.0699 15747.9 12
  130.0651 32338.4 26
  131.0729 92309.5 74
  131.0855 49926.3 40
  132.0808 738042.7 597
  133.0886 288532 233
  134.0964 22226.2 17
  144.0808 30288.9 24
  145.0886 7774.8 6
  146.0965 164390.9 133
  147.0679 8585.1 6
  147.104 9391.5 7
  148.1121 1234518.4 999
  153.0464 7359.8 5
  158.0966 9079 7
  160.0759 6974.5 5
  173.0159 3541.7 2
  174.0913 45835.3 37
  224.0834 37013.2 29
//