MassBank Record: EA005801



 Metamitron; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005801
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-00b9-0900000000-4fad41fc660ae3946e97 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0445 C3H6NO+ 1 72.0444 1.66 77.0385 C6H5+ 1 77.0386 -0.73 79.0543 C6H7+ 1 79.0542 0.93 83.0241 C3H3N2O+ 1 83.024 0.73 89.0386 C7H5+ 1 89.0386 0.15 91.0541 C7H7+ 1 91.0542 -1.61 94.0652 C6H8N+ 1 94.0651 1 100.0507 C3H6N3O+ 1 100.0505 1.22 103.0542 C8H7+ 1 103.0542 -0.26 104.0495 C7H6N+ 1 104.0495 0.62 106.0652 C7H8N+ 1 106.0651 0.8 115.0538 C9H7+ 1 115.0542 -3.27 116.0497 C8H6N+ 1 116.0495 2.02 117.0331 C8H5O+ 1 117.0335 -3.68 117.0453 C7H5N2+ 1 117.0447 4.83 117.0573 C8H7N+ 1 117.0573 0.42 118.0652 C8H8N+ 1 118.0651 0.21 119.0604 C7H7N2+ 1 119.0604 -0.12 120.0808 C8H10N+ 1 120.0808 0.45 130.0651 C9H8N+ 1 130.0651 0.11 131.0487 C9H7O+ 1 131.0491 -3.6 132.0684 C8H8N2+ 1 132.0682 1.74 132.0808 C9H10N+ 1 132.0808 0.56 134.0605 C8H8NO+ 1 134.06 3.06 134.0711 C7H8N3+ 1 134.0713 -1.52 143.0606 C9H7N2+ 1 143.0604 1.85 145.0397 C8H5N2O+ 1 145.0396 0.42 148.0761 C9H10NO+ 1 148.0757 2.5 158.0602 C10H8NO+ 1 158.06 1.26 158.0713 C9H8N3+ 1 158.0713 0.23 174.0789 C10H10N2O+ 1 174.0788 0.78 175.0977 C9H11N4+ 1 175.0978 -0.82 186.0666 C10H8N3O+ 1 186.0662 2.11 187.0747 C10H9N3O+ 1 187.074 3.67 203.0927 C10H11N4O+ 1 203.0927 -0.28 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 72.0445 70925.8 36 77.0385 56709 29 79.0543 258379.3 132 83.0241 25259.1 12 89.0386 63993.4 32 91.0541 20163.3 10 94.0652 13581 6 100.0507 36621.5 18 103.0542 43921.9 22 104.0495 519663.1 266 106.0652 844434.8 432 115.0538 8545 4 116.0497 67681.7 34 117.0331 27615.8 14 117.0453 13254.4 6 117.0573 36085.9 18 118.0652 42276.6 21 119.0604 75659.1 38 120.0808 76821.2 39 130.0651 438508.1 224 131.0487 14905.4 7 132.0684 55044.3 28 132.0808 14711.2 7 134.0605 21202.1 10 134.0711 32672 16 143.0606 23266.3 11 145.0397 478562.7 245 148.0761 12784.2 6 158.0602 122634 62 158.0713 57273.8 29 174.0789 1533785.7 785 175.0977 1949570.7 999 186.0666 98925.1 50 187.0747 15319.9 7 203.0927 471441.3 241 //