MassBank Record: EA000407



 Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA000407
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0wou-5900000000-23f6ee41421f470af63c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.12 57.0447 C2H5N2+ 1 57.0447 -0.26 65.0386 C5H5+ 1 65.0386 0.82 77.0386 C6H5+ 1 77.0386 0.69 91.0542 C7H7+ 1 91.0542 0.04 92.0495 C6H6N+ 1 92.0495 0.59 95.0492 C6H7O+ 1 95.0491 0.72 103.0419 C7H5N+ 1 103.0417 2.52 104.0495 C7H6N+ 1 104.0495 0.62 105.0448 C6H5N2+ 1 105.0447 0.34 119.0604 C7H7N2+ 1 119.0604 0.21 130.04 C7H4N3+ 1 130.04 0.13 130.0652 C9H8N+ 1 130.0651 0.65 131.0734 C9H9N+ 1 131.073 3.66 160.087 C9H10N3+ 1 160.0869 0.23 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 53.0386 111235.8 55 57.0447 184147.5 91 65.0386 234701.4 116 77.0386 1785953.3 884 91.0542 249666.4 123 92.0495 762727.7 377 95.0492 228068 112 103.0419 26996.4 13 104.0495 2017106.1 999 105.0448 548547.1 271 119.0604 1259416.3 623 130.04 23571.8 11 130.0652 100367.2 49 131.0734 45999.7 22 160.087 1824328.9 903 //