MassBank Record: UA008301



 Metamitron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008301
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 83

CH$NAME: Metamitron CH$NAME: 4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10N4O CH$EXACT_MASS: 202.0855 CH$SMILES: Cc1nnc(c(=O)n1N)c2ccccc2 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$LINK: CHEBI 6791 CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.187 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 203.0922 MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0mz0000000-2f4d1f2cfa68113ce940 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0543 C6H7+ 1 79.0542 0.4 104.0495 C7H6N+ 1 104.0495 0.64 106.0652 C7H8N+ 1 106.0651 0.38 130.0652 C9H8N+ 1 130.0651 0.28 145.0396 C8H5N2O+ 1 145.0396 0.05 158.06 C10H8NO+ 1 158.06 0.03 174.0788 C10H10N2O+ 1 174.0788 0.3 175.0867 C10H11N2O+ 1 175.0866 0.66 175.0978 C9H11N4+ 1 175.0978 -0.23 186.0663 C10H8N3O+ 1 186.0662 0.67 203.0927 C10H11N4O+ 1 203.0927 -0.26 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 79.0543 69046.1 24 104.0495 143336 50 106.0652 235494.7 82 130.0652 122557.8 43 145.0396 126579.2 44 158.06 30944.1 10 174.0788 451256.8 158 175.0867 60183.4 21 175.0978 588935.6 207 186.0663 29431.7 10 203.0927 2840958.8 999 //