MassBank Record: PB005805



 Rifampicin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005805
RECORD_TITLE: Rifampicin; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2361
COMMENT: CONFIDENCE: confident structure

CH$NAME: Rifampicin CH$NAME: 5,6,9,17,19,21-Hexahydroxy-23-methoxy- 2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl- 1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca- [1,11,13]trienimino)-naphtho[2,1-b]furan- 1,11(2H)-dion-21-acetat CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C43H58N4O12 CH$EXACT_MASS: 822.40512 CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C CH$IUPAC: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 CH$LINK: INCHIKEY FZYOVNIOYYPUPY-ZTWDQPHTSA-N CH$LINK: PUBCHEM CID:5381226
AC$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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0000000390-491cc3b526a65f0cb955 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 151.075 10.010 0 163.111 10.010 0 179.104 30.030 2 191.106 10.010 0 209.114 10.010 0 269.187 10.010 0 271.164 10.010 0 279.172 10.010 0 289.175 20.020 1 297.181 70.070 6 315.192 70.070 6 333.200 60.060 5 334.208 10.010 0 375.215 20.020 1 397.146 120.120 11 398.152 30.030 2 399.162 270.270 26 400.163 40.040 3 437.142 20.020 1 519.217 20.020 1 789.361 200.200 19 790.366 90.090 8 791.377 4414.415 440 791.787 20.020 1 792.380 1781.782 177 792.659 10.010 0 792.945 10.010 0 793.384 350.350 34 793.824 10.010 0 794.380 20.020 1 818.888 10.010 0 819.069 10.010 0 821.387 590.591 58 821.545 10.010 0 822.393 360.360 35 822.567 10.010 0 822.752 20.020 1 823.012 10.010 0 823.404 10000.000 999 823.592 60.060 5 824.035 10.010 0 824.173 20.020 1 824.407 4564.565 455 824.825 10.010 0 825.180 10.010 0 825.408 990.991 98 825.595 20.020 1 825.803 10.010 0 826.067 10.010 0 826.410 90.090 8 //