ACCESSION: MSBNK-Eawag-EA027405
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03di-0900000000-b439203d9ae3a2a94832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0105 C3H5ClN+ 1 90.0105 -0.37
  105.0696 C8H9+ 1 105.0699 -2.44
  131.0736 C9H9N+ 1 131.073 4.72
  132.0807 C9H10N+ 1 132.0808 -0.42
  133.0888 C9H11N+ 1 133.0886 1.72
  134.0962 C9H12N+ 1 134.0964 -1.31
  144.081 C10H10N+ 1 144.0808 1.76
  145.1017 C11H13+ 1 145.1012 3.74
  146.0963 C10H12N+ 1 146.0964 -0.79
  147.1042 C10H13N+ 1 147.1043 -0.69
  148.1118 C10H14N+ 1 148.1121 -1.86
  160.1123 C11H14N+ 1 160.1121 1.21
  161.1203 C11H15N+ 1 161.1199 2.6
  162.1276 C11H16N+ 1 162.1277 -0.65
  163.1115 C11H15O+ 2 163.1117 -1.42
  170.0959 C12H12N+ 1 170.0964 -3.33
  171.1045 C12H13N+ 1 171.1043 1.28
  173.0833 C11H11NO+ 1 173.0835 -0.96
  184.1121 C13H14N+ 1 184.1121 -0.03
  206.0727 C12H13ClN+ 1 206.0731 -1.86
  220.0889 C13H15ClN+ 1 220.0888 0.48
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  90.0105 24884.6 115
  105.0696 3697.6 17
  131.0736 3700 17
  132.0807 10939.7 50
  133.0888 3453.8 16
  134.0962 11996 55
  144.081 6695.9 31
  145.1017 4782.2 22
  146.0963 18445.8 85
  147.1042 87341.8 405
  148.1118 10325.1 47
  160.1123 3178.8 14
  161.1203 7935.7 36
  162.1276 215291.3 999
  163.1115 45214.9 209
  170.0959 3269.7 15
  171.1045 3410.2 15
  173.0833 4330 20
  184.1121 3262.7 15
  206.0727 11636 53
  220.0889 9419.5 43
//