ACCESSION: MSBNK-Eawag-EA010058
RECORD_TITLE: Alachlor OXA; LC-ESI-ITFT; MS2; CE: 15%; 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 100

CH$NAME: Alachlor OXA
CH$NAME: 2-[(2,6-diethylphenyl)-(methoxymethyl)amino]-2-oxidanylidene-ethanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO₄
CH$EXACT_MASS: 265.1314
CH$SMILES: CCc1cccc(CC)c1N(COC)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
CH$LINK: CAS 171262-17-2
CH$LINK: PUBCHEM CID:14924483
CH$LINK: INCHIKEY MHCYOELBTPOBIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170709
CH$LINK: COMPTOX DTXSID1037486

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.1234
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1241
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$SPLASH: splash10-03di-0900000000-f702943eae9180f4c546
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.1131 C10H14N- 1 148.1132 -0.63
  158.0974 C11H12N- 1 158.0975 -0.52
  160.1132 C11H14N- 1 160.1132 0.23
  162.092 C10H12NO- 1 162.0924 -2.82
  192.1394 C12H18NO- 1 192.1394 -0.04
  264.1236 C14H18NO4- 1 264.1241 -2.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  148.1131 14455.1 5
  158.0974 25214.6 9
  160.1132 2626959.9 999
  162.092 35507.9 13
  192.1394 17583.7 6
  264.1236 59416.6 22
//