ACCESSION: EA027405
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; 60%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  90.0105 1 C3H5ClN+ 90.0105 -0.37
  105.0696 1 C8H9+ 105.0699 -2.44
  131.0736 1 C9H9N+ 131.073 4.72
  132.0807 1 C9H10N+ 132.0808 -0.42
  133.0888 1 C9H11N+ 133.0886 1.72
  134.0962 1 C9H12N+ 134.0964 -1.31
  144.081 1 C10H10N+ 144.0808 1.76
  145.1017 1 C11H13+ 145.1012 3.74
  146.0963 1 C10H12N+ 146.0964 -0.79
  147.1042 1 C10H13N+ 147.1043 -0.69
  148.1118 1 C10H14N+ 148.1121 -1.86
  160.1123 1 C11H14N+ 160.1121 1.21
  161.1203 1 C11H15N+ 161.1199 2.6
  162.1276 1 C11H16N+ 162.1277 -0.65
  163.1115 1 C11H15O+ 163.1117 -1.42
  170.0959 1 C12H12N+ 170.0964 -3.33
  171.1045 1 C12H13N+ 171.1043 1.28
  173.0833 1 C11H11NO+ 173.0835 -0.96
  184.1121 1 C13H14N+ 184.1121 -0.03
  206.0727 1 C12H13ClN+ 206.0731 -1.86
  220.0889 1 C13H15ClN+ 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
