ACCESSION: MSBNK-Waters-WA002029
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 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
CH$LINK: COMPTOX DTXSID6021244

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 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00di-0000000090-6aef37fd9d66d80278e9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  343 20 20
  821 482 482
  822 157 157
  823 999 999
  824 451 451
  825 82 82
  826 20 20
  837 184 184
  838 74 74
  839 27 27
  855 153 153
  856 51 51
  857 16 16
//