MassBank Record: UA008202



 Metamitron desamino ; 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: UA008202
RECORD_TITLE: Metamitron desamino ; 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 82

CH$NAME: Metamitron desamino CH$NAME: 3-Methyl-6-phenyl-2H-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9N3O CH$EXACT_MASS: 187.0746 CH$SMILES: Cc1nc(c(nn1)c2ccccc2)O CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: CHEBI 83447 CH$LINK: PUBCHEM CID:181502 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 157884
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) AC$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 19.001 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 254.0592 MS$FOCUSED_ION: PRECURSOR_M/Z 188.0818 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$SPLASH: splash10-hz00000000-81711d2c632f0564f78c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.01 85.0395 C3H5N2O+ 1 85.0396 -1.78 91.0542 C7H7+ 1 91.0542 -0.13 92.0495 C6H6N+ 1 92.0495 -0.04 95.0491 C6H7O+ 1 95.0491 -0.23 104.0495 C7H6N+ 1 104.0495 -0.17 105.0447 C6H5N2+ 1 105.0447 0 105.0697 C8H9+ 1 105.0699 -1.8 119.0603 C7H7N2+ 1 119.0604 -0.24 130.0651 C9H8N+ 1 130.0651 -0.3 131.073 C9H9N+ 1 131.073 0.15 160.0868 C9H10N3+ 1 160.0869 -0.49 188.0818 C10H10N3O+ 1 188.0818 -0.18 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 77.0386 115594.5 855 85.0395 1354.4 10 91.0542 12650 93 92.0495 37739.1 279 95.0491 6463.7 47 104.0495 107488.8 795 105.0447 20280 150 105.0697 1695.9 12 119.0603 76088.1 563 130.0651 3558 26 131.073 2709.2 20 160.0868 134974.1 999 188.0818 6138.5 45 //