MassBank Record: EA005804



 Metamitron; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005804
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0ufr-0980000000-433993658b14031cc487 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0447 C2H5N2+ 1 57.0447 -0.08 72.0443 C3H6NO+ 1 72.0444 -1.39 72.0557 C2H6N3+ 1 72.0556 0.78 77.0387 C6H5+ 1 77.0386 1.99 79.0542 C6H7+ 1 79.0542 -0.21 83.0242 C3H3N2O+ 1 83.024 2.42 89.0386 C7H5+ 1 89.0386 0.26 100.0503 C3H6N3O+ 1 100.0505 -2.38 104.0495 C7H6N+ 1 104.0495 0.14 105.0573 C7H7N+ 1 105.0573 0.47 106.0651 C7H8N+ 1 106.0651 0.14 117.0444 C7H5N2+ 1 117.0447 -2.69 118.0655 C8H8N+ 1 118.0651 3.51 119.0605 C7H7N2+ 1 119.0604 1.39 130.0652 C9H8N+ 1 130.0651 0.8 132.0678 C8H8N2+ 1 132.0682 -3.1 134.0712 C7H8N3+ 1 134.0713 -0.25 145.0396 C8H5N2O+ 1 145.0396 -0.13 158.0593 C10H8NO+ 2 158.06 -4.68 158.0713 C9H8N3+ 1 158.0713 0.48 159.079 C9H9N3+ 1 159.0791 -0.43 174.0788 C10H10N2O+ 1 174.0788 0.49 175.0979 C9H11N4+ 1 175.0978 0.38 186.0659 C10H8N3O+ 1 186.0662 -1.33 187.0743 C10H9N3O+ 1 187.074 1.27 203.0928 C10H11N4O+ 1 203.0927 0.51 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 57.0447 38028.3 12 72.0443 24161.3 7 72.0557 16350.6 5 77.0387 20294.3 6 79.0542 64112.9 20 83.0242 28525.1 9 89.0386 32520.6 10 100.0503 14963.7 4 104.0495 298864.1 96 105.0573 13814.6 4 106.0651 147348.5 47 117.0444 10072.1 3 118.0655 7155.8 2 119.0605 24901.3 8 130.0652 67856 21 132.0678 10387.6 3 134.0712 39045 12 145.0396 113677.5 36 158.0593 12886.1 4 158.0713 49326.4 15 159.079 32961.1 10 174.0788 474651.2 152 175.0979 2073471.2 668 186.0659 33044.6 10 187.0743 9875.2 3 203.0928 3100712.9 999 //