ACCESSION: MSBNK-Eawag-EA010252
RECORD_TITLE: Acetochlor OXA; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [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 102

CH$NAME: Acetochlor OXA
CH$NAME: [(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO₄
CH$EXACT_MASS: 265.1314
CH$SMILES: c(cc(C)c1N(C(=O)C(=O)O)COCC)cc1CC
CH$IUPAC: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
CH$LINK: CAS 194992-44-4
CH$LINK: PUBCHEM CID:15842091
CH$LINK: INCHIKEY OTKTUNJJKYTOFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170690
CH$LINK: COMPTOX DTXSID1037484

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 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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.1237
MS$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$SPLASH: splash10-0002-0900000000-be69155d82eaa2ac9baa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0974 C9H12N- 1 134.0975 -1.29
  144.0818 C10H10N- 1 144.0819 -0.64
  146.0976 C10H12N- 1 146.0975 0.32
  147.1013 C5H13N3O2- 1 147.1013 -0.44
  192.1389 C12H18NO- 1 192.1394 -2.33
  264.124 C14H18NO4- 1 264.1241 -0.38
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  134.0974 25931.6 11
  144.0818 44973.4 20
  146.0976 2207608 999
  147.1013 5614.8 2
  192.1389 18807.1 8
  264.124 63215.6 28
//