ACCESSION: EA070707
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 36319
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  75.9952 1 C2H3ClN+ 75.9949 4.96
  76.9789 1 C2H2ClO+ 76.9789 0.8
  77.0386 1 C6H5+ 77.0386 0.82
  79.0543 1 C6H7+ 79.0542 0.67
  91.0543 1 C7H7+ 91.0542 0.48
  93.07 1 C7H9+ 93.0699 1.11
  95.0494 1 C6H7O+ 95.0491 2.3
  103.0543 1 C8H7+ 103.0542 0.91
  105.0699 1 C8H9+ 105.0699 0.51
  106.0776 1 C8H10+ 106.0777 -0.58
  107.0728 1 C7H9N+ 107.073 -1.22
  107.0856 1 C8H11+ 107.0855 0.59
  115.0547 1 C9H7+ 115.0542 4.55
  116.0622 1 C9H8+ 116.0621 1.54
  117.0575 1 C8H7N+ 117.0573 1.28
  117.0698 1 C9H9+ 117.0699 -0.83
  118.0652 1 C8H8N+ 118.0651 0.21
  119.0724 1 C8H9N+ 119.073 -4.54
  119.0856 1 C9H11+ 119.0855 0.78
  120.0808 1 C8H10N+ 120.0808 0.2
  121.0647 1 C8H9O+ 121.0648 -0.67
  121.0887 1 C8H11N+ 121.0886 1.07
  122.0965 1 C8H12N+ 122.0964 0.2
  129.0697 1 C10H9+ 129.0699 -1.45
  130.0651 1 C9H8N+ 130.0651 -0.35
  131.073 1 C9H9N+ 131.073 0.15
  131.0855 1 C10H11+ 131.0855 0.02
  132.0809 1 C9H10N+ 132.0808 0.64
  133.0887 1 C9H11N+ 133.0886 0.37
  134.0964 1 C9H12N+ 134.0964 -0.34
  144.0805 1 C10H10N+ 144.0808 -1.91
  145.0883 1 C10H11N+ 145.0886 -1.87
  146.0965 1 C10H12N+ 146.0964 0.37
  147.1042 1 C10H13N+ 147.1043 -0.69
  148.1122 1 C10H14N+ 148.1121 0.7
  174.0913 1 C11H12NO+ 174.0913 -0.4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  75.9952 11921.3 6
  76.9789 108276.4 56
  77.0386 213771.1 111
  79.0543 525724.4 274
  91.0543 192017.4 100
  93.07 32312.1 16
  95.0494 31749.8 16
  103.0543 310237.9 161
  105.0699 1481961.9 772
  106.0776 89946.5 46
  107.0728 30594.4 15
  107.0856 44301 23
  115.0547 16277.4 8
  116.0622 39205.4 20
  117.0575 124777.8 65
  117.0698 10200.9 5
  118.0652 383459.6 199
  119.0724 27307.3 14
  119.0856 77011.7 40
  120.0808 145010.7 75
  121.0647 55670.2 29
  121.0887 15948 8
  122.0965 41611 21
  129.0697 12004.5 6
  130.0651 55488.5 28
  131.073 147327.8 76
  131.0855 93186.5 48
  132.0809 1069916.9 557
  133.0887 443387.2 231
  134.0964 43356.2 22
  144.0805 44083.4 22
  145.0883 11836.5 6
  146.0965 253131.6 131
  147.1042 22305.1 11
  148.1122 1916701.1 999
  174.0913 80751 42
