ACCESSION: EA027406
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  76.979 1 C2H2ClO+ 76.9789 1.31
  90.0104 1 C3H5ClN+ 90.0105 -0.81
  91.0547 1 C7H7+ 91.0542 4.98
  105.07 1 C8H9+ 105.0699 1.27
  118.0646 1 C8H8N+ 118.0651 -4.28
  119.073 1 C8H9N+ 119.073 0.83
  120.0808 1 C8H10N+ 120.0808 0.54
  130.0652 1 C9H8N+ 130.0651 0.42
  131.0729 1 C9H9N+ 131.073 -0.39
  132.0809 1 C9H10N+ 132.0808 1.02
  133.0882 1 C9H11N+ 133.0886 -3.39
  134.0963 1 C9H12N+ 134.0964 -1.01
  144.0808 1 C10H10N+ 144.0808 0.03
  146.0966 1 C10H12N+ 146.0964 1.33
  147.1043 1 C10H13N+ 147.1043 0.61
  158.0965 1 C11H12N+ 158.0964 0.47
  162.1278 1 C11H16N+ 162.1277 0.21
  163.1117 1 C11H15O+ 163.1117 -0.13
  170.0964 1 C12H12N+ 170.0964 -0.15
  171.1041 1 C12H13N+ 171.1043 -0.76
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.979 2874.2 21
  90.0104 19771.4 149
  91.0547 3089.4 23
  105.07 5041 38
  118.0646 6457.5 48
  119.073 4420 33
  120.0808 4573.1 34
  130.0652 4620.9 34
  131.0729 4637.8 35
  132.0809 38204.2 288
  133.0882 6437.9 48
  134.0963 9040.9 68
  144.0808 8495 64
  146.0966 23319.2 176
  147.1043 132270.5 999
  158.0965 3167.7 23
  162.1278 86342.6 652
  163.1117 14513.5 109
  170.0964 5266.9 39
  171.1041 5247.3 39
