ACCESSION: MSBNK-Eawag-EA027410
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 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 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$SPLASH: splash10-03di-0940000000-5490cf74e6d00907000a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0105 C3H5ClN+ 1 90.0105 0.52
  134.0963 C9H12N+ 1 134.0964 -1.24
  144.0811 C10H10N+ 1 144.0808 2.32
  145.1011 C11H13+ 1 145.1012 -0.81
  146.0965 C10H12N+ 1 146.0964 0.71
  147.1044 C10H13N+ 1 147.1043 1.15
  148.112 C10H14N+ 1 148.1121 -0.24
  160.1121 C11H14N+ 1 160.1121 -0.1
  161.12 C11H15N+ 1 161.1199 0.68
  162.1278 C11H16N+ 1 162.1277 0.7
  163.1118 C11H15O+ 2 163.1117 0.11
  172.1122 C12H14N+ 1 172.1121 0.61
  173.0833 C11H11NO+ 1 173.0835 -1.48
  174.0909 C11H12NO+ 1 174.0913 -2.24
  206.0731 C12H13ClN+ 1 206.0731 0.03
  208.0888 C12H15ClN+ 1 208.0888 -0.02
  210.0679 C11H13ClNO+ 2 210.068 -0.51
  220.0888 C13H15ClN+ 1 220.0888 0.21
  224.0837 C12H15ClNO+ 1 224.0837 0.1
  238.0992 C13H17ClNO+ 1 238.0993 -0.66
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  90.0105 24739.7 102
  134.0963 3814.4 15
  144.0811 2897 11
  145.1011 8292.3 34
  146.0965 10295.9 42
  147.1044 12606.6 52
  148.112 10356.9 42
  160.1121 5373.8 22
  161.12 9242 38
  162.1278 242173.3 999
  163.1118 52389.3 216
  172.1122 2671.1 11
  173.0833 2776.2 11
  174.0909 4439.5 18
  206.0731 12250.1 50
  208.0888 13773.7 56
  210.0679 4135.7 17
  220.0888 23669.8 97
  224.0837 10701.9 44
  238.0992 101803.7 419
//