ACCESSION: MSBNK-Waters-WA002028
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-00di-0000000190-3f8250a054b17b64b7cf
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  240 27 27
  789 82 82
  790 12 12
  791 266 266
  792 86 86
  793 20 20
  805 43 43
  806 12 12
  821 627 627
  822 235 235
  823 999 999
  824 435 435
  825 82 82
  826 12 12
  837 176 176
  838 82 82
  839 31 31
  845 12 12
  853 12 12
  855 39 39
  856 16 16
//