ACCESSION: MSBNK-Waters-WA000718
RECORD_TITLE: Pentazocine; 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$NAME: Pentazocine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₇NO
CH$EXACT_MASS: 285.20926
CH$SMILES: CC(C)=CCN(C3)C([H])(C1)C([H])(C)C(C)(C3)c(c2)c(ccc(O)2)1
CH$IUPAC: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
CH$LINK: CAS 359-83-1
CH$LINK: INCHIKEY VOKSWYLNZZRQPF-GDIGMMSISA-N
CH$LINK: COMPTOX DTXSID7023433

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 13.000 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$SPLASH: splash10-000i-0090000000-c30b5dc84fc8b0747306
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  159 12 12
  173 24 24
  175 31 31
  216 90 90
  218 572 572
  219 78 78
  259 8 8
  272 51 51
  286 999 999
  287 184 184
  288 20 20
//