MassBank Record: EA015408



 Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015408
RECORD_TITLE: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) AC$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: splash10-01c0-0690000000-4eeb990c908d3bea2c1e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0493 C8H6N+ 1 116.0495 -1.17 131.0727 C9H9N+ 1 131.073 -1.91 132.0807 C9H10N+ 1 132.0808 -0.35 162.0912 C10H12NO+ 1 162.0913 -0.68 206.0814 C11H12NO3+ 1 206.0812 0.92 222.0911 C15H12NO+ 1 222.0913 -1.22 223.0991 C15H13NO+ 1 223.0992 -0.52 235.0754 C16H11O2+ 1 235.0754 0.36 238.1227 C16H16NO+ 1 238.1226 0.29 250.086 C16H12NO2+ 1 250.0863 -0.86 267.1008 C17H15O3+ 1 267.1016 -2.7 282.1122 C17H16NO3+ 1 282.1125 -0.96 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 116.0493 15391.9 932 131.0727 4414.4 267 132.0807 8982.7 544 162.0912 7257.1 439 206.0814 3598.6 218 222.0911 16489.3 999 223.0991 2320.2 140 235.0754 2672.7 161 238.1227 5317.7 322 250.086 2652.1 160 267.1008 8788.8 532 282.1122 6631.8 401 //