ACCESSION: MSBNK-Eawag-EA015409
RECORD_TITLE: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 30%; 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 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-00si-0960000000-1cf2071f8f7967cc1342
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0494 C8H6N+ 1 116.0495 -0.82
  118.0654 C8H8N+ 1 118.0651 2.49
  131.0728 C9H9N+ 1 131.073 -1.07
  132.0806 C9H10N+ 1 132.0808 -1.18
  162.0911 C10H12NO+ 1 162.0913 -1.73
  194.0963 C14H12N+ 1 194.0964 -0.6
  222.0911 C15H12NO+ 1 222.0913 -1.08
  223.0994 C15H13NO+ 1 223.0992 1.05
  235.0751 C16H11O2+ 1 235.0754 -0.96
  238.1225 C16H16NO+ 1 238.1226 -0.51
  254.1164 C16H16NO2+ 1 254.1176 -4.59
  267.1023 C17H15O3+ 1 267.1016 2.88
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.0494 12505.8 656
  118.0654 2242.4 117
  131.0728 13936.4 731
  132.0806 9841.8 516
  162.0911 3568 187
  194.0963 3429.4 180
  222.0911 19025.9 999
  223.0994 2780.7 146
  235.0751 5818.1 305
  238.1225 2990.6 157
  254.1164 1993.6 104
  267.1023 2592.1 136
//