ACCESSION: MSBNK-Eawag-EA027404
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 274

CH$NAME: Alachlor
CH$NAME: 2-chloranyl-N-(2,6-diethylphenyl)-N-(methoxymethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀ClNO₂
CH$EXACT_MASS: 269.1177
CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
CH$LINK: CAS 15972-60-8
CH$LINK: CHEBI 2533
CH$LINK: KEGG C10928
CH$LINK: PUBCHEM CID:2078
CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1994
CH$LINK: COMPTOX DTXSID1022265

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255
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$SPLASH: splash10-03di-0930000000-85d33b07118012dc094f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0105 C3H5ClN+ 1 90.0105 0.52
  134.0964 C9H12N+ 1 134.0964 0.11
  145.1011 C11H13+ 1 145.1012 -0.32
  146.0964 C10H12N+ 1 146.0964 -0.45
  147.1042 C10H13N+ 1 147.1043 -0.07
  148.1121 C10H14N+ 1 148.1121 0.03
  160.1126 C11H14N+ 1 160.1121 3.4
  161.1197 C11H15N+ 1 161.1199 -1.06
  162.1278 C11H16N+ 1 162.1277 0.4
  163.1117 C11H15O+ 2 163.1117 -0.07
  172.1121 C12H14N+ 1 172.1121 0.14
  173.0834 C11H11NO+ 1 173.0835 -0.9
  174.0908 C11H12NO+ 1 174.0913 -3.39
  184.112 C13H14N+ 1 184.1121 -0.47
  206.0735 C12H13ClN+ 1 206.0731 1.88
  208.0887 C12H15ClN+ 1 208.0888 -0.21
  210.0682 C11H13ClNO+ 2 210.068 1.06
  220.0886 C13H15ClN+ 1 220.0888 -0.79
  224.0831 C12H15ClNO+ 1 224.0837 -2.49
  238.0993 C13H17ClNO+ 1 238.0993 -0.12
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  90.0105 32199.2 107
  134.0964 7332.9 24
  145.1011 9650.6 32
  146.0964 11956.7 40
  147.1042 9168.8 30
  148.1121 9729.2 32
  160.1126 5525.1 18
  161.1197 14687.3 49
  162.1278 298426.1 999
  163.1117 64470.8 215
  172.1121 8861.1 29
  173.0834 3048.6 10
  174.0908 4047.5 13
  184.112 4902.7 16
  206.0735 12904.7 43
  208.0887 15080 50
  210.0682 5757.2 19
  220.0886 29067 97
  224.0831 15091.7 50
  238.0993 118830.6 397
//