MassBank Record: MSBNK-Eawag-EA015411
ACCESSION: MSBNK-Eawag-EA015411
RECORD_TITLE: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0159-0910000000-082ac1e5ec811a951808
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0493 C8H6N+ 1 116.0495 -1.43
118.0648 C8H8N+ 1 118.0651 -2.84
131.0729 C9H9N+ 1 131.073 -0.31
194.0962 C14H12N+ 1 194.0964 -1.32
222.0911 C15H12NO+ 1 222.0913 -1.26
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
116.0493 12817.4 999
118.0648 2634.9 205
131.0729 11233.9 875
194.0962 3622.6 282
222.0911 5017 391
//