MassBank Record: EA005803



 Metamitron; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005803
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 30%; 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 58

CH$NAME: Metamitron CH$NAME: 4-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10N4O1 CH$EXACT_MASS: 202.0860 CH$SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1 CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: KEGG C10930 CH$LINK: PUBCHEM CID:38854 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 35563
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.093 MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927 MS$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$SPLASH: splash10-0udi-0190000000-d34fab4fe8c6c99b64dd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0447 C2H5N2+ 1 57.0447 -0.26 72.0445 C3H6NO+ 1 72.0444 1.94 79.0544 C6H7+ 1 79.0542 1.81 89.0387 C7H5+ 1 89.0386 1.27 104.0494 C7H6N+ 1 104.0495 -0.25 106.0652 C7H8N+ 1 106.0651 0.42 120.0805 C8H10N+ 1 120.0808 -2.38 130.0652 C9H8N+ 1 130.0651 0.73 134.0711 C7H8N3+ 1 134.0713 -1.52 145.0397 C8H5N2O+ 1 145.0396 0.21 158.0585 C8H6N4+ 1 158.0587 -1.12 174.0787 C10H10N2O+ 1 174.0788 -0.6 175.0976 C9H11N4+ 1 175.0978 -1.04 186.0661 C10H8N3O+ 1 186.0662 -0.58 203.093 C10H11N4O+ 1 203.0927 1.15 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 57.0447 9368.8 1 72.0445 11010 1 79.0544 27244.7 3 89.0387 10194.1 1 104.0494 65466.6 9 106.0652 57501.4 8 120.0805 7583 1 130.0652 15725 2 134.0711 7942.6 1 145.0397 22960.6 3 158.0585 7102.6 1 174.0787 131943.6 19 175.0976 467833.3 68 186.0661 11818.3 1 203.093 6825334.1 999 //