MassBank Record: UA008302



 Metamitron; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008302
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (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: splash10-0ufr-2900000000-4065984d8933a9b734c7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0556 C2H6N3+ 1 72.0556 -0.77 77.0385 C6H5+ 1 77.0386 -1.47 79.0541 C6H7+ 1 79.0542 -1.62 83.0239 C3H3N2O+ 1 83.024 -1.62 89.0385 C7H5+ 1 89.0386 -0.49 91.0543 C7H7+ 1 91.0542 0.37 92.0493 C6H6N+ 1 92.0495 -1.62 93.0573 C6H7N+ 1 93.0573 -0.15 95.0493 C6H7O+ 1 95.0491 1.53 104.0493 C7H6N+ 1 104.0495 -1.49 105.0446 C6H5N2+ 1 105.0447 -1.16 105.0572 C7H7N+ 1 105.0573 -1.41 106.065 C7H8N+ 1 106.0651 -1.2 107.0603 C6H7N2+ 1 107.0604 -1.05 117.0444 C7H5N2+ 1 117.0447 -2.78 118.0524 C7H6N2+ 1 118.0525 -1.47 119.0601 C7H7N2+ 1 119.0604 -2.42 130.0649 C9H8N+ 1 130.0651 -1.71 134.071 C7H8N3+ 1 134.0713 -2.32 145.0396 C8H5N2O+ 1 145.0396 -0.48 158.0712 C9H8N3+ 1 158.0713 -0.47 159.0789 C9H9N3+ 1 159.0791 -1.44 174.0785 C10H10N2O+ 1 174.0788 -1.63 175.0976 C9H11N4+ 1 175.0978 -1.54 203.0923 C10H11N4O+ 1 203.0927 -2.14 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 72.0556 4046.4 16 77.0385 52532.5 219 79.0541 27889.9 116 83.0239 9822.4 40 89.0385 11772 49 91.0543 2650.4 11 92.0493 13948.3 58 93.0573 2845.4 11 95.0493 3342.1 13 104.0493 239566.4 999 105.0446 8244 34 105.0572 23512.3 98 106.065 11998.4 50 107.0603 4689 19 117.0444 4085.2 17 118.0524 13589.2 56 119.0601 4755 19 130.0649 11585.1 48 134.071 3002.8 12 145.0396 3486.4 14 158.0712 2606.8 10 159.0789 9533.1 39 174.0785 12666.2 52 175.0976 65902.7 274 203.0923 7301 30 //