MassBank Record: EA015406



 Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015406
RECORD_TITLE: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 75%; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-0159-1900000000-99fa6eeda22f242133da PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 89.0384 C7H5+ 1 89.0386 -1.87 91.0541 C7H7+ 1 91.0542 -1.17 116.0491 C8H6N+ 1 116.0495 -3.41 117.0569 C8H7N+ 1 117.0573 -3.42 118.0648 C8H8N+ 1 118.0651 -2.67 130.065 C9H8N+ 1 130.0651 -1.04 131.0727 C9H9N+ 1 131.073 -1.84 165.0693 C13H9+ 1 165.0699 -3.49 178.077 C14H10+ 1 178.0777 -4.05 194.0956 C14H12N+ 1 194.0964 -4.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 89.0384 8077.4 449 91.0541 4396.4 244 116.0491 17935.6 999 117.0569 6012.3 334 118.0648 5006.5 278 130.065 6806.9 379 131.0727 12271.3 683 165.0693 3025.9 168 178.077 2636.3 146 194.0956 4275.8 238 //