ACCESSION: MSBNK-Eawag-EA027411
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-03di-0900000000-94c892fa0e45237f0550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.979 C2H2ClO+ 1 76.9789 1.96
  90.0105 C3H5ClN+ 1 90.0105 -0.15
  105.0697 C8H9+ 1 105.0699 -1.3
  118.0654 C8H8N+ 1 118.0651 2.24
  119.085 C9H11+ 1 119.0855 -4.26
  120.0808 C8H10N+ 1 120.0808 0.2
  132.0806 C9H10N+ 1 132.0808 -1.41
  133.0888 C9H11N+ 1 133.0886 1.2
  134.0963 C9H12N+ 1 134.0964 -0.71
  144.0809 C10H10N+ 1 144.0808 0.86
  145.1012 C11H13+ 1 145.1012 0.3
  146.0965 C10H12N+ 1 146.0964 0.58
  147.1042 C10H13N+ 1 147.1043 -0.14
  148.1121 C10H14N+ 1 148.1121 0.3
  160.1128 C11H14N+ 1 160.1121 4.34
  161.1197 C11H15N+ 1 161.1199 -1.37
  162.1278 C11H16N+ 1 162.1277 0.21
  163.1117 C11H15O+ 2 163.1117 -0.44
  170.0959 C12H12N+ 1 170.0964 -3.33
  172.1119 C12H14N+ 1 172.1121 -1.25
  184.1126 C13H14N+ 1 184.1121 2.68
  206.0733 C12H13ClN+ 1 206.0731 0.81
  220.0884 C13H15ClN+ 1 220.0888 -1.61
  238.0992 C13H17ClNO+ 1 238.0993 -0.41
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  76.979 2392.2 13
  90.0105 16643.6 90
  105.0697 3134.9 17
  118.0654 2991.2 16
  119.085 2610.4 14
  120.0808 2391.5 13
  132.0806 8980.9 48
  133.0888 3696.9 20
  134.0963 9800.5 53
  144.0809 6462.8 35
  145.1012 3672.6 20
  146.0965 15607.5 85
  147.1042 67721.3 368
  148.1121 5631.5 30
  160.1128 2707.9 14
  161.1197 6988.9 38
  162.1278 183376.7 999
  163.1117 38617.8 210
  170.0959 2890.6 15
  172.1119 5522.8 30
  184.1126 4576.8 24
  206.0733 10602.5 57
  220.0884 7363 40
  238.0992 9698.5 52
//