ACCESSION: MSBNK-Waters-WA000760
RECORD_TITLE: Nelfinavir; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-014i-0000093000-bad5eaec738f6ea2b583
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  122 8 8
  129 8 8
  140 12 12
  143 8 8
  153 8 8
  157 8 8
  163 8 8
  165 8 8
  173 35 35
  182 8 8
  184 12 12
  196 8 8
  214 8 8
  217 8 8
  222 12 12
  229 8 8
  230 12 12
  277 8 8
  281 8 8
  293 8 8
  310 8 8
  317 8 8
  323 8 8
  325 8 8
  341 8 8
  349 8 8
  367 8 8
  377 12 12
  402 8 8
  407 8 8
  409 8 8
  422 8 8
  427 8 8
  444 12 12
  446 8 8
  455 8 8
  474 8 8
  476 8 8
  502 8 8
  505 8 8
  530 8 8
  540 8 8
  556 8 8
  566 999 999
  567 309 309
  568 90 90
  570 16 16
  602 24 24
  604 8 8
  611 8 8
  612 443 443
  613 102 102
  614 27 27
  627 8 8
  641 8 8
//