MassBank Record: MSBNK-Waters-WA000783
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
//