MassBank Record: PB005981



 Safranin; LC-ESI-QTOF; MS2; CE:25 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005981
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-014i-0009000000-1f3955e1e5f08c84321d PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 210.099 10.010 0 223.097 20.020 1 237.110 30.030 2 238.118 190.190 18 239.121 20.020 1 273.121 30.030 2 274.128 20.020 1 280.095 10.010 0 281.101 10.010 0 283.106 10.010 0 284.112 20.020 1 285.109 10.010 0 286.127 10.010 0 287.135 10.010 0 288.145 40.040 3 297.120 30.030 2 298.128 100.100 9 299.125 230.230 22 300.131 150.150 14 301.133 20.020 1 313.139 20.020 1 314.147 50.050 4 314.937 10.010 0 315.156 10000.000 999 316.159 1721.722 171 317.161 20.020 1 //