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MassBank Record: MSBNK-Eawag-EA010264

Acetochlor OXA; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA010264
RECORD_TITLE: Acetochlor OXA; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0002-0900000000-94b11b2899fa9a2cd539
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0972 C9H12N- 1 134.0975 -2.18
  144.0815 C10H10N- 1 144.0819 -2.52
  146.0976 C10H12N- 1 146.0975 0.25
  148.1129 C10H14N- 1 148.1132 -1.64
  192.139 C12H18NO- 1 192.1394 -1.76
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  134.0972 12892 3
  144.0815 10908.3 2
  146.0976 4062028.3 999
  148.1129 4106 1
  192.139 8653.8 2
//

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