ACCESSION: MSBNK-Waters-WA001496
RECORD_TITLE: Saquinavir; 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$NAME: Saquinavir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₈H₅₀N₆O₅
CH$EXACT_MASS: 670.38427
CH$SMILES: C(c(n5)ccc(c54)cccc4)(NC(CC(N)=O)C(=O)NC(C(CN(C3)C(CC(C32[H])(CCCC2)[H])C(NC(C)(C)C)=O)O)Cc(c1)cccc1)=O
CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
CH$LINK: CAS 127779-20-8
CH$LINK: INCHIKEY QWAXKHKRTORLEM-UGJKXSETSA-N
CH$LINK: COMPTOX DTXSID6044012

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 15.260 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$SPLASH: splash10-00di-0100029000-cade5b70493fd1847ff6
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  100 39 39
  128 24 24
  130 16 16
  138 12 12
  142 86 86
  146 27 27
  152 8 8
  169 16 16
  173 8 8
  174 8 8
  184 12 12
  186 31 31
  242 43 43
  261 8 8
  367 31 31
  368 8 8
  402 8 8
  416 24 24
  433 90 90
  434 16 16
  570 255 255
  571 78 78
  572 12 12
  654 12 12
  671 999 999
  672 400 400
  673 71 71
  674 12 12
  693 27 27
  694 8 8
  709 8 8
//