MassBank Record: WA001496



 Saquinavir; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001496
RECORD_TITLE: Saquinavir; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (2007.08.01, 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 //

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