MassBank Record: WA002027



 Rifampin; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002027
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: , Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Rifampin CH$COMPOUND_CLASS: N/A CH$FORMULA: C43H58N4O12 CH$EXACT_MASS: 822.40512 CH$SMILES: Oc(c21)c(C=NN(C5)CCN(C)C5)c(N4)c(O)c1c(O)c(C)c(O3)c2C(=O)C(C)3OC=CC(C(C(C(C)C(C(C(O)C(C=CC=C(C)C4=O)C)C)O)OC(C)=O)C)OC CH$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/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 CH$LINK: CAS 13292-46-1 CH$LINK: INCHIKEY JQXXHWHPUNPDRT-WLSIYKJHSA-N
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: RETENTION_TIME 16.100 min AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-006x-0000000970-73882debf91c3dedfe8b PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 101 47 47 107 12 12 114 12 12 137 12 12 151 27 27 155 12 12 163 12 12 179 27 27 209 16 16 240 55 55 297 12 12 315 16 16 333 12 12 370 12 12 397 78 78 398 12 12 399 86 86 400 12 12 519 24 24 667 16 16 729 12 12 789 411 411 790 137 137 791 999 999 792 404 404 793 67 67 794 12 12 805 78 78 806 35 35 807 20 20 819 12 12 821 431 431 822 192 192 823 517 517 824 200 200 825 35 35 837 106 106 838 55 55 839 12 12 843 16 16 845 16 16 855 27 27 856 12 12 859 12 12 861 16 16 //