MassBank Record: PB005982



 Safranin; LC-ESI-QTOF; MS2; CE:30 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005982
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-014i-0039000000-7cf1ae0020d0c9ea736e PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 196.085 10.010 0 197.093 40.040 3 198.098 10.010 0 208.091 10.010 0 209.097 10.010 0 210.100 110.110 10 211.106 70.070 6 212.112 40.040 3 213.111 10.010 0 220.083 10.010 0 221.092 20.020 1 222.100 40.040 3 223.096 170.170 16 224.101 20.020 1 237.110 230.230 22 238.118 1081.081 107 239.120 140.140 13 248.114 10.010 0 256.094 20.020 1 257.101 20.020 1 258.101 10.010 0 259.107 10.010 0 260.114 30.030 2 261.120 10.010 0 269.102 10.010 0 270.108 10.010 0 271.114 20.020 1 272.114 40.040 3 273.122 200.200 19 274.128 100.100 9 275.134 20.020 1 279.088 10.010 0 280.095 60.060 5 281.102 50.050 4 282.100 50.050 4 283.106 90.090 8 284.111 100.100 9 285.111 50.050 4 286.128 50.050 4 287.136 90.090 8 288.144 180.180 17 289.147 20.020 1 296.114 20.020 1 297.122 220.220 21 298.128 410.410 40 299.126 1161.161 115 300.131 620.621 61 301.135 80.080 7 313.140 120.120 11 314.147 230.230 22 314.944 10.010 0 315.156 10000.000 999 316.159 1781.782 177 317.161 20.020 1 //