ACCESSION: MSBNK-Waters-WA001498
RECORD_TITLE: Ritonavir; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Ritonavir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₇H₄₈N₆O₅S₂
CH$EXACT_MASS: 720.31276
CH$SMILES: c(c1)cc(CC(NC(=O)C(C(C)C)NC(=O)N(Cc(n4)csc4C(C)C)C)CC(C(NC(=O)OCc(c3)scn3)Cc(c2)cccc2)O)cc1
CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
CH$LINK: CAS 162990-01-4
CH$LINK: INCHIKEY NCDNCNXCDXHOMX-XGKFQTDJSA-N
CH$LINK: COMPTOX DTXSID1048627

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 18.110 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 90 V

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

PK$SPLASH: splash10-0007-0920000000-d1c417b25448a23211dd
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  105 12 12
  112 24 24
  115 12 12
  117 39 39
  120 24 24
  129 16 16
  131 8 8
  140 999 999
  141 71 71
  142 51 51
  143 8 8
  146 12 12
  158 8 8
  169 12 12
  171 380 380
  172 31 31
  173 16 16
  181 219 219
  182 20 20
  183 8 8
  197 611 611
  198 51 51
  199 27 27
  211 8 8
  217 8 8
  250 74 74
  251 8 8
  266 8 8
  268 313 313
  269 31 31
  270 12 12
  285 12 12
  296 106 106
  297 12 12
  347 24 24
  348 8 8
  365 8 8
  426 31 31
  427 8 8
  573 8 8
  580 8 8
  721 16 16
  722 8 8
  743 51 51
  744 20 20
  745 8 8
  759 12 12
//