MassBank Record: PB005984



 Safranin; LC-ESI-QTOF; MS2; CE:40 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005984
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:40 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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-000b-0091000000-51a17a2068de36f4a0aa PK$NUM_PEAK: 146 PK$PEAK: m/z int. rel.int. 115.054 10.010 0 130.065 10.010 0 131.059 10.010 0 141.065 10.010 0 143.069 10.010 0 144.076 10.010 0 145.073 30.030 2 146.076 10.010 0 152.058 10.010 0 153.063 10.010 0 154.065 10.010 0 155.060 30.030 2 157.069 10.010 0 158.071 10.010 0 160.085 10.010 0 165.067 40.040 3 166.064 40.040 3 167.070 120.120 11 168.070 60.060 5 169.073 70.070 6 170.077 30.030 2 171.087 10.010 0 172.084 10.010 0 179.065 30.030 2 180.073 60.060 5 181.078 60.060 5 182.080 110.110 10 183.086 70.070 6 184.087 20.020 1 185.094 10.010 0 186.101 10.010 0 191.067 20.020 1 192.067 30.030 2 193.075 90.090 8 194.079 80.080 7 195.081 200.200 19 196.085 530.530 52 197.092 1331.331 132 198.098 390.390 38 199.101 30.030 2 203.062 20.020 1 204.069 50.050 4 205.072 100.100 9 206.071 280.280 27 207.079 200.200 19 208.082 330.330 32 209.091 220.220 21 210.099 3793.794 378 210.235 10.010 0 211.106 2242.242 223 212.109 560.561 55 213.111 80.080 7 217.077 10.010 0 218.081 50.050 4 219.085 50.050 4 220.084 760.761 75 221.091 760.761 75 222.095 1151.151 114 223.095 2692.693 268 224.099 370.370 36 225.106 20.020 1 227.065 10.010 0 228.074 20.020 1 229.075 40.040 3 230.085 30.030 2 231.087 100.100 9 232.093 80.080 7 233.096 160.160 15 234.100 70.070 6 235.096 100.100 9 236.105 160.160 15 236.991 10.010 0 237.110 7157.157 714 237.302 10.010 0 237.477 10.010 0 237.936 10.010 0 238.117 7597.598 758 239.121 890.891 88 240.125 10.010 0 241.079 30.030 2 242.083 100.100 9 243.086 70.070 6 244.091 70.070 6 245.100 160.160 15 246.103 140.140 13 247.109 190.190 18 248.114 210.210 20 249.120 40.040 3 252.078 10.010 0 253.078 30.030 2 254.087 50.050 4 255.089 380.380 37 256.095 600.601 59 257.098 620.621 61 258.099 540.540 53 259.106 280.280 27 260.115 370.370 36 261.121 140.140 13 262.129 90.090 8 263.134 10.010 0 265.073 20.020 1 266.080 110.110 10 267.083 130.130 12 268.086 180.180 17 269.102 400.400 39 270.107 460.460 45 271.113 620.621 61 272.115 1601.602 159 273.122 2432.432 242 274.128 850.851 84 275.133 120.120 11 276.133 10.010 0 279.087 590.591 58 280.095 1141.141 113 281.099 690.691 68 282.100 1371.371 136 283.105 1101.101 109 284.106 1961.962 195 285.111 770.771 76 286.129 1451.451 144 287.136 1461.461 145 288.143 750.751 74 289.147 110.110 10 294.098 10.010 0 295.106 80.080 7 296.114 690.691 68 297.121 2392.392 238 298.126 2552.552 254 298.791 10.010 0 298.893 10.010 0 298.958 10.010 0 299.125 10000.000 999 299.413 10.010 0 299.524 10.010 0 299.719 10.010 0 299.830 10.010 0 300.130 2892.893 288 301.135 260.260 25 311.125 40.040 3 312.130 100.100 9 313.140 1731.732 172 314.147 1131.131 112 315.156 5705.706 569 316.159 1081.081 107 317.118 30.030 2 329.111 10.010 0 //