MassBank Record: EA005805



 Metamitron; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005805
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fb9-1910000000-7e8c29f54bee1b08b65f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0447 C2H5N2+ 1 57.0447 -0.96 72.0443 C3H6NO+ 1 72.0444 -1.67 72.0558 C2H6N3+ 1 72.0556 2.03 77.0386 C6H5+ 1 77.0386 0.56 79.0543 C6H7+ 1 79.0542 0.55 83.0241 C3H3N2O+ 1 83.024 0.97 89.0386 C7H5+ 1 89.0386 0.26 91.0542 C7H7+ 1 91.0542 -0.62 92.0495 C6H6N+ 1 92.0495 0.16 93.0574 C6H7N+ 1 93.0573 1.28 100.0501 C3H6N3O+ 1 100.0505 -4.18 103.0542 C8H7+ 1 103.0542 -0.26 104.0495 C7H6N+ 1 104.0495 0.52 105.0449 C6H5N2+ 1 105.0447 1.29 105.0572 C7H7N+ 1 105.0573 -0.48 106.0652 C7H8N+ 1 106.0651 0.51 107.0603 C6H7N2+ 1 107.0604 -0.42 116.0499 C8H6N+ 1 116.0495 3.83 117.0445 C7H5N2+ 1 117.0447 -2.26 118.0525 C7H6N2+ 1 118.0525 -0.17 118.065 C8H8N+ 1 118.0651 -1.23 119.0606 C7H7N2+ 1 119.0604 1.81 130.0652 C9H8N+ 1 130.0651 0.26 132.0679 C8H8N2+ 1 132.0682 -2.04 134.0712 C7H8N3+ 1 134.0713 -0.47 145.0397 C8H5N2O+ 1 145.0396 0.14 158.0712 C9H8N3+ 1 158.0713 -0.72 159.079 C9H9N3+ 1 159.0791 -0.31 174.0788 C10H10N2O+ 1 174.0788 -0.03 175.0979 C9H11N4+ 1 175.0978 0.27 187.0733 C10H9N3O+ 1 187.074 -3.6 203.0922 C10H11N4O+ 1 203.0927 -2.45 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 57.0447 54988.7 38 72.0443 16150 11 72.0558 27104.7 18 77.0386 50269.4 34 79.0543 86330.2 60 83.0241 40122.8 27 89.0386 44420.8 30 91.0542 8616.2 5 92.0495 30529 21 93.0574 8013.9 5 100.0501 8860.8 6 103.0542 7831.2 5 104.0495 486043 338 105.0449 14819.1 10 105.0572 42401.4 29 106.0652 107314 74 107.0603 12386.1 8 116.0499 8485.6 5 117.0445 18574.9 12 118.0525 7837.9 5 118.065 8698.2 6 119.0606 20343.4 14 130.0652 76994.5 53 132.0679 8626.8 6 134.0712 34845.9 24 145.0397 73960.5 51 158.0712 48004.4 33 159.079 76216.6 53 174.0788 293520.9 204 175.0979 1435195 999 187.0733 11819.1 8 203.0922 511633.4 356 //