ACCESSION: EA027407
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 1994
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  90.0105 1 C3H5ClN+ 90.0105 0.41
  91.0545 1 C7H7+ 91.0542 3.11
  105.0699 1 C8H9+ 105.0699 -0.16
  117.0573 1 C8H7N+ 117.0573 -0.26
  118.0652 1 C8H8N+ 118.0651 0.29
  119.073 1 C8H9N+ 119.073 0.16
  120.0811 1 C8H10N+ 120.0808 2.62
  130.0648 1 C9H8N+ 130.0651 -2.2
  131.0729 1 C9H9N+ 131.073 -0.31
  132.0807 1 C9H10N+ 132.0808 -0.35
  133.0889 1 C9H11N+ 133.0886 2.02
  134.0969 1 C9H12N+ 134.0964 3.61
  144.0809 1 C10H10N+ 144.0808 0.86
  146.0966 1 C10H12N+ 146.0964 0.85
  147.1042 1 C10H13N+ 147.1043 -0.41
  158.0961 1 C11H12N+ 158.0964 -1.81
  162.1277 1 C11H16N+ 162.1277 -0.41
  163.1116 1 C11H15O+ 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
