MassBank Record: EA015409



 Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //