MassBank Record: EA010702



 Amitraz; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA010702
RECORD_TITLE: Amitraz; LC-ESI-ITFT; MS2; CE: 15%; 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 107

CH$NAME: Amitraz CH$NAME: N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methyl-formamidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H23N3 CH$EXACT_MASS: 293.1892 CH$SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C CH$IUPAC: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 CH$LINK: CAS 33089-61-1 CH$LINK: CHEBI 2665 CH$LINK: KEGG C10995 CH$LINK: PUBCHEM CID:36324 CH$LINK: INCHIKEY QXAITBQSYVNQDR-ZIOPAAQOSA-N CH$LINK: CHEMSPIDER 33405
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.012 MS$FOCUSED_ION: PRECURSOR_M/Z 294.1965 MS$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$SPLASH: splash10-03dl-0960000000-b3f259fa817ab4cfdd74 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 163.1228 C10H15N2+ 1 163.123 -0.89 253.1695 C17H21N2+ 1 253.1699 -1.56 294.1963 C19H24N3+ 1 294.1965 -0.46 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 163.1228 244778.6 999 253.1695 28338.3 115 294.1963 138663.9 565 //