ACCESSION: MSBNK-Waters-WA001501
RECORD_TITLE: Ritonavir; 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$NAME: Ritonavir
CH$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 45 V

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

PK$SPLASH: splash10-006t-0190200300-8f22b1a532fdd7d970aa
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  140 20 20
  171 219 219
  172 16 16
  173 8 8
  181 8 8
  197 24 24
  250 8 8
  268 262 262
  269 24 24
  270 12 12
  285 12 12
  296 999 999
  297 133 133
  298 51 51
  426 262 262
  427 59 59
  428 16 16
  507 12 12
  533 8 8
  551 8 8
  580 39 39
  581 12 12
  677 8 8
  721 345 345
  722 137 137
  723 59 59
  724 16 16
  743 35 35
  744 12 12
  759 12 12
//