ACCESSION: MSBNK-Eawag-EA027409
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-000i-0290000000-2f3b95987691a2f9a12c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0105 C3H5ClN+ 1 90.0105 -0.37
  145.1013 C11H13+ 1 145.1012 0.78
  146.0962 C10H12N+ 1 146.0964 -1.34
  160.1122 C11H14N+ 1 160.1121 0.65
  161.1199 C11H15N+ 1 161.1199 0.24
  162.1278 C11H16N+ 1 162.1277 0.33
  163.1116 C11H15O+ 2 163.1117 -0.93
  172.1121 C12H14N+ 1 172.1121 0.37
  206.0728 C12H13ClN+ 1 206.0731 -1.67
  208.0888 C12H15ClN+ 1 208.0888 0.18
  220.0889 C13H15ClN+ 1 220.0888 0.44
  224.0836 C12H15ClNO+ 1 224.0837 -0.48
  238.0993 C13H17ClNO+ 1 238.0993 -0.03
  240.1155 C13H19ClNO+ 1 240.115 2.21
  270.1254 C14H21ClNO2+ 1 270.1255 -0.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  90.0105 9611 18
  145.1013 9892.2 18
  146.0962 2649.2 5
  160.1122 3464.6 6
  161.1199 3588.1 6
  162.1278 180371 341
  163.1116 11366 21
  172.1121 3759 7
  206.0728 4320.6 8
  208.0888 30421.5 57
  220.0889 25580.6 48
  224.0836 35039.3 66
  238.0993 527562.9 999
  240.1155 3783.8 7
  270.1254 20309.1 38
//