MassBank Record: EA005814



 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: EA005814
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00b9-0900000000-e232672318891e35d75d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0444 C3H6NO+ 1 72.0444 0.14 77.0386 C6H5+ 1 77.0386 0.17 79.0543 C6H7+ 1 79.0542 0.55 83.024 C3H3N2O+ 1 83.024 0.25 89.0386 C7H5+ 1 89.0386 0.26 91.0542 C7H7+ 1 91.0542 0.15 93.0575 C6H7N+ 1 93.0573 1.93 94.0652 C6H8N+ 1 94.0651 0.58 100.0506 C3H6N3O+ 1 100.0505 0.42 103.0542 C8H7+ 1 103.0542 0.13 104.0495 C7H6N+ 1 104.0495 0.52 106.0652 C7H8N+ 1 106.0651 0.61 115.0542 C9H7+ 1 115.0542 -0.32 116.0495 C8H6N+ 1 116.0495 0.55 117.0335 C8H5O+ 1 117.0335 0.42 117.0449 C7H5N2+ 1 117.0447 1.41 117.0574 C8H7N+ 1 117.0573 0.51 118.0652 C8H8N+ 1 118.0651 0.29 119.0604 C7H7N2+ 1 119.0604 0.04 120.0808 C8H10N+ 1 120.0808 0.45 130.0652 C9H8N+ 1 130.0651 0.49 131.049 C9H7O+ 1 131.0491 -0.93 132.0683 C8H8N2+ 1 132.0682 0.46 132.0807 C9H10N+ 1 132.0808 -0.19 134.0601 C8H8NO+ 1 134.06 0.82 134.0713 C7H8N3+ 1 134.0713 0.05 143.0605 C9H7N2+ 1 143.0604 0.53 145.0397 C8H5N2O+ 1 145.0396 0.56 148.0755 C9H10NO+ 1 148.0757 -1.02 158.0601 C10H8NO+ 1 158.06 0.31 158.0713 C9H8N3+ 1 158.0713 0.48 174.0789 C10H10N2O+ 1 174.0788 0.89 175.0868 C10H11N2O+ 1 175.0866 0.97 175.0979 C9H11N4+ 1 175.0978 0.67 186.0662 C10H8N3O+ 1 186.0662 0.06 187.074 C10H9N3O+ 1 187.074 0.04 203.0927 C10H11N4O+ 1 203.0927 0.01 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 72.0444 26724.8 47 77.0386 17815.1 31 79.0543 78957.7 140 83.024 5049 9 89.0386 18269.2 32 91.0542 4013.9 7 93.0575 2073.8 3 94.0652 4583.2 8 100.0506 11640.2 20 103.0542 8233.4 14 104.0495 145888.8 260 106.0652 246555.9 439 115.0542 2207.3 3 116.0495 17182.9 30 117.0335 5391.1 9 117.0449 3635.7 6 117.0574 11012.8 19 118.0652 8394.2 14 119.0604 21070.6 37 120.0808 19876.7 35 130.0652 133733.3 238 131.049 1736.8 3 132.0683 9936.8 17 132.0807 6175.2 11 134.0601 6653.6 11 134.0713 7164.2 12 143.0605 6401.9 11 145.0397 143557.4 255 148.0755 2882.2 5 158.0601 34692.1 61 158.0713 14563 25 174.0789 435923.8 777 175.0868 65641.6 117 175.0979 560252.8 999 186.0662 27243.9 48 187.074 5835.7 10 203.0927 89105.5 158 //