MassBank Record: PB005983



 Safranin; LC-ESI-QTOF; MS2; CE:35 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005983
RECORD_TITLE: Safranin; LC-ESI-QTOF; MS2; CE:35 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 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-014r-0095000000-6c9eb2cf497b4904ba8b PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 167.070 20.020 1 168.075 10.010 0 180.076 10.010 0 181.078 10.010 0 182.079 20.020 1 183.087 10.010 0 193.073 10.010 0 194.077 10.010 0 195.083 30.030 2 196.086 80.080 7 197.093 360.360 35 198.097 90.090 8 199.102 10.010 0 204.070 10.010 0 205.074 20.020 1 206.075 40.040 3 207.083 50.050 4 208.089 100.100 9 209.094 50.050 4 210.100 770.771 76 211.106 540.540 53 212.111 180.180 17 213.111 40.040 3 219.087 10.010 0 220.084 140.140 13 221.091 180.180 17 222.096 290.290 28 223.095 910.911 90 224.100 140.140 13 231.087 10.010 0 232.093 20.020 1 233.098 30.030 2 234.101 30.030 2 235.100 20.020 1 236.105 40.040 3 237.110 1791.792 178 238.117 4144.144 413 239.121 480.480 47 240.126 10.010 0 242.083 10.010 0 243.087 20.020 1 244.090 10.010 0 245.097 20.020 1 246.103 30.030 2 247.110 40.040 3 248.114 70.070 6 249.119 20.020 1 255.089 50.050 4 256.095 150.150 14 257.099 130.130 12 258.099 120.120 11 259.107 80.080 7 260.114 170.170 16 261.120 50.050 4 262.129 30.030 2 266.078 20.020 1 267.084 20.020 1 268.084 30.030 2 269.100 70.070 6 270.109 130.130 12 271.114 150.150 14 272.114 340.340 33 273.122 1031.031 102 274.127 410.410 40 275.134 70.070 6 279.087 90.090 8 280.095 400.400 39 281.100 220.220 21 282.099 350.350 34 283.105 440.440 43 284.109 520.520 51 285.111 250.250 24 286.127 360.360 35 287.135 490.490 48 288.144 530.530 52 289.146 80.080 7 296.113 140.140 13 297.121 980.981 97 298.127 1251.251 124 299.125 4634.635 462 300.130 1821.822 181 301.135 190.190 18 312.121 20.020 1 313.139 650.651 64 314.147 730.731 72 314.917 10.010 0 315.155 10000.000 999 315.510 10.010 0 315.617 10.010 0 316.158 1841.842 183 317.160 20.020 1 329.111 10.010 0 //