ACCESSION: MSBNK-Waters-WA000756
RECORD_TITLE: Nelfinavir; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Nelfinavir
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₄₅N₃O₄S
CH$EXACT_MASS: 567.31308
CH$SMILES: c(c(O)1)(c(C(=O)NC(C(O)CN(C(C(NC(C)(C)C)=O)4)CC(C(C4)3[H])(CCCC3)[H])CSc(c2)cccc2)ccc1)C
CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
CH$LINK: CAS 159989-64-7
CH$LINK: INCHIKEY QAGYKUNXZHXKMR-HKWSIXNMSA-N
CH$LINK: COMPTOX DTXSID5035080

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 15.500 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

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

PK$SPLASH: splash10-0159-0309530000-49d5c86e612e299e7cda
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  123 20 20
  135 278 278
  136 12 12
  138 94 94
  139 8 8
  150 8 8
  152 51 51
  161 8 8
  179 16 16
  180 12 12
  190 20 20
  197 8 8
  202 16 16
  239 51 51
  251 12 12
  312 20 20
  330 999 999
  331 176 176
  332 63 63
  333 12 12
  399 24 24
  467 666 666
  468 141 141
  469 43 43
  470 8 8
  568 372 372
  569 110 110
  570 35 35
  571 8 8
  590 12 12
  606 16 16
//