MassBank Record: PB005963



 Safranin; LC-ESI-QTOF; MS2; CE:20 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005963
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2561
COMMENT: CONFIDENCE: confident structure

CH$NAME: Safranin CH$NAME: 3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine chloride CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H19N4 CH$EXACT_MASS: 315.16097 CH$SMILES: [H]N([H])c(c(C([H])([H])[H])4)c([H])c(c2c([H])4)[n+1](c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])1)c(n2)c([H])c(C([H])([H])[H])c(N([H])[H])1 CH$IUPAC: InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1 CH$LINK: INCHIKEY OARRHUQTFTUEOS-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:2723800
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-014i-0009000000-d76884d15cd54658d12c PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 238.118 30.030 2 298.128 20.020 1 299.125 30.030 2 300.132 20.020 1 314.925 10.010 0 315.156 10000.000 999 316.159 1651.652 164 317.162 20.020 1 //