ACCESSION: MSBNK-Waters-WA000784
RECORD_TITLE: Indinavir; 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$NAME: Indinavir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₆H₄₇N₅O₄
CH$EXACT_MASS: 613.36281
CH$SMILES: C(C(NC(=O)C(CC(CN(C4)C(C(=O)NC(C)(C)C)CN(Cc(c5)cncc5)C4)O)Cc(c3)cccc3)1)(Cc(c2)c1ccc2)O
CH$IUPAC: InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
CH$LINK: CAS 150378-17-9
CH$LINK: INCHIKEY CBVCZFGXHXORBI-PXQQMZJSSA-N
CH$LINK: COMPTOX DTXSID4043802

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 13.800 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$SPLASH: splash10-03xr-0111739000-1a836e48ed1b33ef18fb
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  105 20 20
  115 8 8
  133 24 24
  174 16 16
  176 16 16
  188 86 86
  194 8 8
  206 8 8
  272 16 16
  273 8 8
  277 176 176
  278 16 16
  289 20 20
  315 16 16
  320 51 51
  321 8 8
  338 31 31
  364 141 141
  365 27 27
  403 24 24
  404 8 8
  421 411 411
  422 90 90
  423 8 8
  465 474 474
  466 86 86
  467 12 12
  495 47 47
  496 12 12
  513 180 180
  514 39 39
  515 8 8
  523 8 8
  578 8 8
  596 204 204
  597 74 74
  598 8 8
  614 999 999
  615 341 341
  616 59 59
  617 8 8
  636 51 51
  637 16 16
//