MassBank Record: WA001494



 Saquinavir; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001494
RECORD_TITLE: Saquinavir; LC-ESI-Q; MS; POS; 90 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0782793000-78e0448ce9a0d20b7315 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 117 12 12 118 8 8 120 39 39 128 78 78 129 90 90 130 12 12 136 8 8 138 137 137 139 8 8 142 8 8 146 90 90 147 16 16 150 47 47 152 168 168 153 12 12 156 27 27 164 63 63 166 16 16 169 43 43 173 110 110 174 98 98 175 8 8 181 8 8 195 12 12 199 51 51 200 16 16 225 172 172 226 24 24 239 16 16 242 309 309 243 55 55 244 129 129 245 12 12 251 20 20 252 12 12 261 27 27 266 110 110 267 12 12 270 286 286 271 43 43 284 12 12 288 8 8 294 16 16 301 24 24 311 31 31 312 8 8 344 8 8 367 110 110 368 16 16 372 27 27 381 16 16 386 8 8 388 39 39 389 8 8 398 31 31 402 12 12 416 498 498 417 102 102 418 8 8 433 458 458 434 67 67 435 12 12 552 8 8 553 47 47 554 8 8 570 999 999 571 294 294 572 43 43 573 8 8 671 235 235 672 98 98 673 12 12 693 94 94 694 39 39 695 8 8 709 27 27 710 8 8 //

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