ACCESSION: MSBNK-Waters-WA000755
RECORD_TITLE: Nelfinavir; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Nelfinavir
CH$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 90 V

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

PK$SPLASH: splash10-0019-0906210000-dafd16bf0c1158fbec6f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  107 8 8
  109 20 20
  123 86 86
  135 999 999
  136 67 67
  138 161 161
  139 12 12
  148 8 8
  149 12 12
  150 20 20
  152 102 102
  153 8 8
  161 27 27
  166 12 12
  176 8 8
  179 39 39
  180 12 12
  190 51 51
  197 20 20
  202 39 39
  220 8 8
  239 24 24
  312 31 31
  330 964 964
  331 161 161
  332 55 55
  333 12 12
  399 12 12
  467 337 337
  468 78 78
  469 20 20
  568 137 137
  569 35 35
  570 12 12
  590 16 16
  606 12 12
//