ACCESSION: MSBNK-Waters-WA001516
RECORD_TITLE: Nalbuphine; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0006-0029000000-aab9f9d449806837c31b
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  112 12 12
  124 27 27
  136 8 8
  148 16 16
  161 12 12
  183 8 8
  185 35 35
  199 8 8
  200 31 31
  201 8 8
  211 27 27
  216 8 8
  217 12 12
  225 8 8
  227 8 8
  228 27 27
  229 24 24
  230 8 8
  237 8 8
  254 63 63
  255 12 12
  272 82 82
  296 55 55
  297 8 8
  312 35 35
  322 20 20
  328 8 8
  340 999 999
  341 192 192
  342 24 24
  358 259 259
  359 47 47
  376 8 8
//