ACCESSION: MSBNK-Eawag-EA027412
RECORD_TITLE: Alachlor; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01ot-0900000000-0782fe7afd5462ce19df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0104 C3H5ClN+ 2 90.0105 -1.04
  105.0699 C8H9+ 1 105.0699 0.51
  118.0648 C8H8N+ 1 118.0651 -2.59
  119.0726 C8H9N+ 1 119.073 -2.69
  119.0853 C9H11+ 1 119.0855 -1.9
  120.0806 C8H10N+ 1 120.0808 -1.46
  130.0651 C9H8N+ 1 130.0651 0.03
  132.0807 C9H10N+ 1 132.0808 -0.65
  133.0886 C9H11N+ 1 133.0886 -0.16
  134.0965 C9H12N+ 1 134.0964 0.4
  144.0808 C10H10N+ 1 144.0808 0.1
  146.0964 C10H12N+ 1 146.0964 -0.31
  147.1042 C10H13N+ 1 147.1043 -0.35
  158.096 C11H12N+ 1 158.0964 -2.63
  161.1194 C11H15N+ 1 161.1199 -3.05
  162.1277 C11H16N+ 1 162.1277 -0.28
  163.1116 C11H15O+ 2 163.1117 -0.62
  170.0964 C12H12N+ 1 170.0964 -0.03
  171.104 C12H13N+ 1 171.1043 -1.23
  184.1121 C13H14N+ 1 184.1121 0.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  90.0104 13602.3 122
  105.0699 7306.6 65
  118.0648 4192.1 37
  119.0726 4385.1 39
  119.0853 2345.2 21
  120.0806 3186.6 28
  130.0651 3490.7 31
  132.0807 32562.1 292
  133.0886 8012.4 71
  134.0965 5925.7 53
  144.0808 4963.8 44
  146.0964 25745.2 231
  147.1042 111187.8 999
  158.096 4338.5 38
  161.1194 2956.8 26
  162.1277 73752.2 662
  163.1116 13092.3 117
  170.0964 3857.4 34
  171.104 3522.4 31
  184.1121 2441.8 21
//