ACCESSION: MSBNK-Eawag-EA015401
RECORD_TITLE: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 35%; 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 154

CH$NAME: Kresoxim-methyl
CH$NAME: Methyl (E)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.1309
CH$SMILES: Cc1ccccc1OCc1ccccc1\C(=N/OC)C(=O)OC
CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
CH$LINK: CAS 143390-89-0
CH$LINK: KEGG C11017
CH$LINK: PUBCHEM CID:6112114
CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-HTXNQAPBSA-N
CH$LINK: CHEMSPIDER 4813314
CH$LINK: COMPTOX DTXSID2032558

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 12.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 336.1208
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
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$SPLASH: splash10-0159-0090000000-74bfe4d602517b2d428d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0491 C8H6N+ 1 116.0495 -3.24
  206.081 C11H12NO3+ 1 206.0812 -1.07
  222.0906 C15H12NO+ 1 222.0913 -3.42
  238.1232 C16H16NO+ 1 238.1226 2.35
  267.1011 C17H15O3+ 1 267.1016 -1.76
  282.112 C17H16NO3+ 1 282.1125 -1.56
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  116.0491 8556.9 87
  206.081 44769.6 455
  222.0906 14228.3 144
  238.1232 5342.4 54
  267.1011 98097.9 999
  282.112 50964.9 519
//