ACCESSION: MSBNK-Waters-WA000715
RECORD_TITLE: Pentazocine; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-0a5a-0910000000-2cb2c4483c7cd70752ea
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  100 27 27
  103 12 12
  105 110 110
  107 165 165
  112 12 12
  115 86 86
  116 27 27
  117 149 149
  118 16 16
  119 35 35
  121 35 35
  127 24 24
  128 20 20
  129 86 86
  130 35 35
  131 368 368
  133 658 658
  134 55 55
  141 98 98
  142 12 12
  143 8 8
  144 149 149
  145 999 999
  146 98 98
  147 165 165
  148 12 12
  153 20 20
  155 192 192
  156 20 20
  157 67 67
  158 744 744
  159 838 838
  160 137 137
  165 8 8
  168 16 16
  169 43 43
  170 8 8
  171 27 27
  172 51 51
  173 854 854
  174 82 82
  175 646 646
  176 47 47
  179 8 8
  180 16 16
  182 8 8
  183 27 27
  184 8 8
  185 16 16
  186 24 24
  187 24 24
  189 27 27
  197 20 20
  198 8 8
  200 16 16
  201 55 55
  216 71 71
  218 525 525
  219 51 51
  252 8 8
  272 35 35
  286 733 733
  287 125 125
  288 8 8
//