ACCESSION: MSBNK-Waters-WA000716
RECORD_TITLE: Pentazocine; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-06fr-0940000000-1b33c0a67bb9addbb8a9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  107 67 67
  108 8 8
  110 8 8
  112 12 12
  117 20 20
  119 12 12
  121 12 12
  131 102 102
  133 309 309
  134 12 12
  141 20 20
  143 8 8
  144 20 20
  145 498 498
  146 43 43
  147 71 71
  148 16 16
  155 47 47
  157 16 16
  158 102 102
  159 831 831
  160 98 98
  169 8 8
  171 20 20
  172 12 12
  173 878 878
  174 55 55
  175 870 870
  176 98 98
  183 8 8
  186 8 8
  187 12 12
  189 35 35
  190 8 8
  201 86 86
  202 8 8
  213 8 8
  214 8 8
  216 118 118
  217 8 8
  218 999 999
  219 110 110
  220 8 8
  227 8 8
  230 8 8
  259 12 12
  272 27 27
  286 556 556
  287 82 82
//