ACCESSION: EA070710
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  76.9786 1 C2H2ClO+ 76.9789 -3.49
  105.0697 1 C8H9+ 105.0699 -1.4
  131.0725 1 C9H9N+ 131.073 -3.59
  132.0807 1 C9H10N+ 132.0808 -0.19
  146.0966 1 C10H12N+ 146.0964 1.4
  147.1045 1 C10H13N+ 147.1043 1.42
  148.1122 1 C10H14N+ 148.1121 0.7
  224.0838 1 C12H15ClNO+ 224.0837 0.59
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  76.9786 16465.5 2
  105.0697 15959.1 2
  131.0725 12169.2 1
  132.0807 53243.8 6
  146.0966 25498.5 3
  147.1045 21428.3 2
  148.1122 1928953.1 244
  224.0838 7880425.3 999
