MassBank Record: EA000406



 Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA000406
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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: C10H9N3O 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$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 157884 CH$LINK: COMPTOX DTXSID30190483 CH$LINK: PUBCHEM CID:135413636
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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-2900000000-054fcae770e3db33647e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.82 57.0448 C2H5N2+ 1 57.0447 1.15 65.0386 C5H5+ 1 65.0386 0.98 77.0387 C6H5+ 1 77.0386 1.86 85.0398 C3H5N2O+ 1 85.0396 1.89 91.0544 C7H7+ 1 91.0542 1.68 92.0496 C6H6N+ 1 92.0495 1.46 95.0494 C6H7O+ 1 95.0491 2.3 104.0496 C7H6N+ 1 104.0495 1.68 105.0448 C6H5N2+ 1 105.0447 1.19 105.0701 C8H9+ 1 105.0699 1.84 110.06 C6H8NO+ 1 110.06 0 119.0606 C7H7N2+ 1 119.0604 1.64 130.0652 C9H8N+ 1 130.0651 0.57 131.0729 C9H9N+ 1 131.073 -0.01 160.0871 C9H10N3+ 1 160.0869 1.35 188.0823 C10H10N3O+ 1 188.0818 2.24 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 53.0386 68234.9 13 57.0448 182737.4 35 65.0386 130382.1 25 77.0387 1192594.7 232 85.0398 51945.6 10 91.0544 301928.9 58 92.0496 706535.4 137 95.0494 157234.1 30 104.0496 2306078.9 450 105.0448 358661.7 69 105.0701 49339.5 9 110.06 27812.7 5 119.0606 2062850.8 402 130.0652 65574.4 12 131.0729 72329.7 14 160.0871 5119390.9 999 188.0823 426503.3 83 //

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