ACCESSION: MSBNK-Waters-WA002027
RECORD_TITLE: Rifampin; LC-ESI-Q; MS; POS; 45 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 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
//