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MassBank Record: WA000785

Indinavir; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA000785
RECORD_TITLE: Indinavir; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-03di-0000009000-f105dcdf0d38a77f45d5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  100 20 20
  101 8 8
  117 24 24
  133 16 16
  175 8 8
  194 8 8
  277 16 16
  289 12 12
  465 110 110
  466 20 20
  513 20 20
  596 63 63
  597 20 20
  614 999 999
  615 341 341
  616 55 55
  617 8 8
  636 16 16
//

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