ACCESSION: MSBNK-Eawag-EA027413
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-000t-0900000000-b2dc4713e5954edf161b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0105 C3H5ClN+ 1 90.0105 0.3
  91.0542 C7H7+ 1 91.0542 0.04
  105.0699 C8H9+ 1 105.0699 -0.16
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0652 C8H8N+ 1 118.0651 0.38
  119.0729 C8H9N+ 1 119.073 -0.51
  120.0808 C8H10N+ 1 120.0808 0.12
  130.0652 C9H8N+ 1 130.0651 0.57
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.0886 C9H11N+ 1 133.0886 0.07
  134.0964 C9H12N+ 1 134.0964 -0.49
  144.0808 C10H10N+ 1 144.0808 0.31
  146.0964 C10H12N+ 1 146.0964 -0.45
  147.1042 C10H13N+ 1 147.1043 -0.21
  158.0964 C11H12N+ 1 158.0964 -0.35
  162.1277 C11H16N+ 1 162.1277 -0.34
  163.1116 C11H15O+ 2 163.1117 -1.05
  170.0963 C12H12N+ 1 170.0964 -0.8
  171.1043 C12H13N+ 1 171.1043 0.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  90.0105 7451.8 113
  91.0542 4398.8 66
  105.0699 5434.4 82
  117.0573 5938.2 90
  118.0652 4986.7 75
  119.0729 7172.3 108
  120.0808 2371.4 35
  130.0652 4262.4 64
  131.0729 3260.4 49
  132.0807 65852.4 999
  133.0886 4306.6 65
  134.0964 2509.4 38
  144.0808 4395 66
  146.0964 22176.4 336
  147.1042 58403.4 885
  158.0964 6426.8 97
  162.1277 20709.5 314
  163.1116 5422.3 82
  170.0963 3675.4 55
  171.1043 3398.7 51
//