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MassBank Record: WA001500

Ritonavir; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001500
RECORD_TITLE: Ritonavir; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-01ba-0490100100-537af39595adabd294c9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  120 8 8
  140 98 98
  169 8 8
  171 580 580
  172 35 35
  173 24 24
  181 31 31
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  269 102 102
  270 43 43
  285 12 12
  296 717 717
  297 90 90
  298 35 35
  311 12 12
  365 12 12
  382 16 16
  408 8 8
  426 212 212
  427 47 47
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  507 31 31
  508 8 8
  533 12 12
  580 39 39
  581 12 12
  721 157 157
  722 67 67
  723 27 27
  724 8 8
  743 55 55
  744 16 16
  745 8 8
  759 16 16
//

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