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MassBank Record: WA000758

Nelfinavir; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000758
RECORD_TITLE: Nelfinavir; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-014i-0000090000-24afe59a94a8f59d9323
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117 27 27
  158 8 8
  175 16 16
  180 8 8
  233 8 8
  239 8 8
  251 8 8
  330 55 55
  331 8 8
  467 39 39
  468 12 12
  483 8 8
  568 999 999
  569 306 306
  570 82 82
  571 16 16
  606 12 12
//

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