ACCESSION: MSBNK-Waters-WA000783
RECORD_TITLE: Indinavir; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-00di-0222912000-ce2252d8855a1ef6acec
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  112 8 8
  115 8 8
  121 8 8
  123 16 16
  132 12 12
  133 31 31
  145 8 8
  174 78 78
  175 27 27
  176 39 39
  177 12 12
  188 137 137
  189 20 20
  192 16 16
  194 8 8
  206 51 51
  214 16 16
  221 8 8
  271 20 20
  272 118 118
  273 20 20
  277 118 118
  278 12 12
  289 16 16
  315 47 47
  316 8 8
  320 51 51
  321 8 8
  324 20 20
  338 39 39
  346 8 8
  364 231 231
  365 43 43
  372 8 8
  403 63 63
  404 20 20
  409 8 8
  421 999 999
  422 165 165
  423 24 24
  465 196 196
  466 35 35
  495 59 59
  496 12 12
  513 78 78
  514 20 20
  596 67 67
  597 20 20
  614 325 325
  615 114 114
  616 12 12
  636 43 43
  637 16 16
//