ACCESSION: EA070712
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$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)}
  75.995 1 C2H3ClN+ 75.9949 1.67
  76.9789 1 C2H2ClO+ 76.9789 0.15
  77.0386 1 C6H5+ 77.0386 -0.22
  79.0543 1 C6H7+ 79.0542 0.55
  91.0543 1 C7H7+ 91.0542 0.59
  93.07 1 C7H9+ 93.0699 1.22
  103.0542 1 C8H7+ 103.0542 0.23
  105.07 1 C8H9+ 105.0699 0.7
  106.0652 1 C7H8N+ 106.0651 0.51
  106.0778 1 C8H10+ 106.0777 0.83
  107.0856 1 C8H11+ 107.0855 0.4
  116.062 1 C9H8+ 116.0621 -0.36
  117.0571 1 C8H7N+ 117.0573 -1.88
  117.0698 1 C9H9+ 117.0699 -0.57
  118.0651 1 C8H8N+ 118.0651 0.12
  119.0731 1 C8H9N+ 119.073 1.59
  119.0856 1 C9H11+ 119.0855 0.78
  120.0808 1 C8H10N+ 120.0808 0.37
  121.0648 1 C8H9O+ 121.0648 0.07
  121.0884 1 C8H11N+ 121.0886 -1.82
  121.1013 1 C9H13+ 121.1012 1.02
  122.0965 1 C8H12N+ 122.0964 0.61
  123.0804 1 C8H11O+ 123.0804 -0.01
  129.0698 1 C10H9+ 129.0699 -0.28
  130.0649 1 C9H8N+ 130.0651 -1.43
  131.073 1 C9H9N+ 131.073 0.22
  131.0856 1 C10H11+ 131.0855 0.25
  132.0808 1 C9H10N+ 132.0808 0.56
  133.0886 1 C9H11N+ 133.0886 0.29
  134.0965 1 C9H12N+ 134.0964 0.26
  144.0808 1 C10H10N+ 144.0808 0.17
  145.0885 1 C10H11N+ 145.0886 -0.56
  146.0965 1 C10H12N+ 146.0964 0.51
  147.0677 1 C9H9NO+ 147.0679 -0.99
  147.1043 1 C10H13N+ 147.1043 0.13
  148.1122 1 C10H14N+ 148.1121 0.84
  158.0968 1 C11H12N+ 158.0964 2.11
  160.0758 1 C10H10NO+ 160.0757 0.68
  160.1119 1 C11H14N+ 160.1121 -1.29
  174.0914 1 C11H12NO+ 174.0913 0.11
  198.0682 1 C10H13ClNO+ 198.068 0.92
  224.0838 1 C12H15ClNO+ 224.0837 0.54
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  75.995 5334.9 1
  76.9789 103694.9 31
  77.0386 36752.2 11
  79.0543 125064.7 38
  91.0543 66193.7 20
  93.07 14796.6 4
  103.0542 82386.4 25
  105.07 764106.2 235
  106.0652 5087.8 1
  106.0778 28784.1 8
  107.0856 34267.6 10
  116.062 11367.9 3
  117.0571 15869 4
  117.0698 6624.8 2
  118.0651 154636.7 47
  119.0731 9146.7 2
  119.0856 64924.6 19
  120.0808 71431.2 21
  121.0648 71033.8 21
  121.0884 5805.5 1
  121.1013 19348.9 5
  122.0965 17505.2 5
  123.0804 9847.4 3
  129.0698 13060.6 4
  130.0649 12597.2 3
  131.073 97233.4 29
  131.0856 78957.8 24
  132.0808 653566.2 201
  133.0886 274578.2 84
  134.0965 21606.7 6
  144.0808 36363.8 11
  145.0885 13089.2 4
  146.0965 126175.3 38
  147.0677 15052.5 4
  147.1043 47347.6 14
  148.1122 3245333.9 999
  158.0968 6666.5 2
  160.0758 10236.9 3
  160.1119 4406.1 1
  174.0914 95069.8 29
  198.0682 19376.1 5
  224.0838 479875.6 147
