ACCESSION: MSBNK-Waters-WA001495
RECORD_TITLE: Saquinavir; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-00di-0210393000-5cc1e14eda3d95281f31
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  105 8 8
  120 20 20
  129 20 20
  138 39 39
  146 63 63
  147 12 12
  150 20 20
  152 35 35
  155 8 8
  164 12 12
  169 47 47
  170 8 8
  173 24 24
  174 16 16
  225 20 20
  226 8 8
  239 24 24
  243 8 8
  244 8 8
  251 12 12
  261 8 8
  265 8 8
  266 12 12
  270 51 51
  301 8 8
  367 82 82
  368 12 12
  402 8 8
  416 192 192
  433 239 239
  434 71 71
  570 999 999
  571 243 243
  572 47 47
  573 8 8
  580 8 8
  671 270 270
  672 43 43
  673 31 31
  693 82 82
  694 20 20
  709 27 27
  710 12 12
  711 8 8
//