MassBank Record: UF401702



 Metamitron; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401702
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4017

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: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.809 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0udi-2900000000-cfc36d197f53fc96797d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0556 C2H6N3+ 1 72.0556 -0.93 77.0384 C6H5+ 1 77.0386 -1.97 79.0541 C6H7+ 1 79.0542 -1.65 83.0239 C3H3N2O+ 1 83.024 -1 89.0384 C7H5+ 1 89.0386 -1.52 91.0541 C7H7+ 1 91.0542 -1.88 92.0494 C6H6N+ 1 92.0495 -0.83 93.0572 C6H7N+ 1 93.0573 -1.3 95.049 C6H7O+ 1 95.0491 -1.67 103.0539 C8H7+ 1 103.0542 -3.03 104.0493 C7H6N+ 1 104.0495 -1.75 105.0446 C6H5N2+ 1 105.0447 -1.59 105.0571 C7H7N+ 1 105.0573 -1.48 106.0649 C7H8N+ 1 106.0651 -1.85 107.0602 C6H7N2+ 1 107.0604 -1.55 116.0492 C8H6N+ 1 116.0495 -2.66 117.0446 C7H5N2+ 1 117.0447 -1.33 117.0572 C8H7N+ 1 117.0573 -0.9 118.0525 C7H6N2+ 1 118.0525 -0.51 118.0653 C8H8N+ 1 118.0651 1.08 119.0603 C7H7N2+ 1 119.0604 -0.79 130.065 C9H8N+ 1 130.0651 -1.26 131.0601 C8H7N2+ 1 131.0604 -1.95 134.0711 C7H8N3+ 1 134.0713 -1.39 145.0395 C8H5N2O+ 1 145.0396 -0.67 158.0713 C9H8N3+ 1 158.0713 -0.09 159.079 C9H9N3+ 1 159.0791 -0.61 174.0786 C10H10N2O+ 1 174.0788 -0.96 175.0976 C9H11N4+ 1 175.0978 -1.08 187.0741 C10H9N3O+ 1 187.074 0.64 203.0925 C10H11N4O+ 1 203.0927 -1.2 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 72.0556 6326.6 11 77.0384 95209 171 79.0541 49685 89 83.0239 27365.2 49 89.0384 25243 45 91.0541 4858.5 8 92.0494 29001.7 52 93.0572 5448.3 9 95.049 13316.2 24 103.0539 4860.1 8 104.0493 554153.6 999 105.0446 35456.8 63 105.0571 53264.1 96 106.0649 28375.7 51 107.0602 12028.6 21 116.0492 4083.7 7 117.0446 10240.5 18 117.0572 3061.6 5 118.0525 36601.4 65 118.0653 4003.4 7 119.0603 12717 22 130.065 26018.4 46 131.0601 3836.4 6 134.0711 13104.3 23 145.0395 10614.8 19 158.0713 9640.1 17 159.079 38464 69 174.0786 39077.7 70 175.0976 177949.5 320 187.0741 3376.9 6 203.0925 19642.7 35 //