ACCESSION: MSBNK-Eawag-EA027407
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000t-0900000000-3b284f85190209d4389b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0105 C3H5ClN+ 1 90.0105 0.41
  91.0545 C7H7+ 1 91.0542 3.11
  105.0699 C8H9+ 1 105.0699 -0.16
  117.0573 C8H7N+ 1 117.0573 -0.26
  118.0652 C8H8N+ 1 118.0651 0.29
  119.073 C8H9N+ 1 119.073 0.16
  120.0811 C8H10N+ 1 120.0808 2.62
  130.0648 C9H8N+ 1 130.0651 -2.2
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0807 C9H10N+ 1 132.0808 -0.35
  133.0889 C9H11N+ 1 133.0886 2.02
  134.0969 C9H12N+ 1 134.0964 3.61
  144.0809 C10H10N+ 1 144.0808 0.86
  146.0966 C10H12N+ 1 146.0964 0.85
  147.1042 C10H13N+ 1 147.1043 -0.41
  158.0961 C11H12N+ 1 158.0964 -1.81
  162.1277 C11H16N+ 1 162.1277 -0.41
  163.1116 C11H15O+ 2 163.1117 -0.62
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  90.0105 9418.8 111
  91.0545 5550.6 65
  105.0699 7603.3 90
  117.0573 6721.4 79
  118.0652 8722 103
  119.073 6996.4 83
  120.0811 5021 59
  130.0648 4906 58
  131.0729 4680.6 55
  132.0807 77964.2 926
  133.0889 6171.5 73
  134.0969 4103.6 48
  144.0809 9460.9 112
  146.0966 26317.8 312
  147.1042 84038.1 999
  158.0961 4498.8 53
  162.1277 28781.1 342
  163.1116 3819.3 45
//