MassBank Record: EA000405



 Metamitron-desamino; 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: EA000405
RECORD_TITLE: Metamitron-desamino; 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 4

CH$NAME: Metamitron-desamino CH$NAME: 3-Methyl-6-phenyl-1,2,4-triazin-5-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9N3O1 CH$EXACT_MASS: 187.0746 CH$SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: PUBCHEM CID:181502 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 157884
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.0824 MS$FOCUSED_ION: PRECURSOR_M/Z 188.0818 MS$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$SPLASH: splash10-03di-0900000000-9909268b761315e986e5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0384 C4H5+ 1 53.0386 -2.58 57.0447 C2H5N2+ 1 57.0447 0.1 65.0386 C5H5+ 1 65.0386 0.05 77.0386 C6H5+ 1 77.0386 0.82 85.0397 C3H5N2O+ 1 85.0396 0.71 91.0542 C7H7+ 1 91.0542 0.04 92.0495 C6H6N+ 1 92.0495 0.81 95.0493 C6H7O+ 1 95.0491 1.78 104.0496 C7H6N+ 1 104.0495 1 105.0446 C6H5N2+ 1 105.0447 -0.9 119.0605 C7H7N2+ 1 119.0604 0.63 131.0725 C9H9N+ 1 131.073 -3.13 160.0871 C9H10N3+ 1 160.0869 0.98 188.0817 C10H10N3O+ 1 188.0818 -0.58 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0384 37529.3 3 57.0447 114026.3 11 65.0386 31281.6 3 77.0386 408973.4 42 85.0397 85110.1 8 91.0542 137824 14 92.0495 267123.6 27 95.0493 38844.1 4 104.0496 1898682.3 197 105.0446 91341.1 9 119.0605 1815524.8 189 131.0725 30100.9 3 160.0871 9590204.1 999 188.0817 2634884 274 //