ACCESSION: MSBNK-Waters-WA001517
RECORD_TITLE: Nalbuphine; 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$NAME: Nalbuphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.19401
CH$SMILES: C(C1)CC1CN(C6)C(C4)C(O)(C5)C(C6)(C(C(O)C5)2)c(c34)c(c(O)cc3)O2
CH$IUPAC: InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
CH$LINK: CAS 20594-83-6
CH$LINK: INCHIKEY NETZHAKZCGBWSS-CEDHKZHLSA-N
CH$LINK: COMPTOX DTXSID8023345

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 10.800 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 45 V

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

PK$SPLASH: splash10-0a4l-0009000000-986212e5c568835f851c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  340 870 870
  341 165 165
  342 16 16
  358 999 999
  359 200 200
  360 24 24
  373 8 8
  376 27 27
  396 8 8
//