ACCESSION: MSBNK-Waters-WA001515
RECORD_TITLE: Nalbuphine; 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$NAME: Nalbuphine
CH$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 75 V

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

PK$SPLASH: splash10-0006-0595000000-afe48d7050dd8a852467
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  105 8 8
  108 24 24
  110 8 8
  112 43 43
  114 12 12
  118 8 8
  120 24 24
  121 8 8
  123 8 8
  124 82 82
  126 8 8
  130 8 8
  131 12 12
  132 16 16
  136 43 43
  137 31 31
  144 12 12
  145 12 12
  147 20 20
  148 98 98
  149 24 24
  150 8 8
  155 12 12
  157 39 39
  159 16 16
  161 157 157
  162 20 20
  163 8 8
  165 12 12
  166 8 8
  167 12 12
  169 8 8
  171 12 12
  172 8 8
  173 55 55
  174 16 16
  175 24 24
  176 8 8
  179 12 12
  181 35 35
  182 12 12
  183 82 82
  184 12 12
  185 388 388
  186 39 39
  187 59 59
  188 12 12
  189 8 8
  190 8 8
  193 20 20
  195 12 12
  197 27 27
  198 27 27
  199 98 98
  200 215 215
  201 78 78
  202 20 20
  203 8 8
  204 27 27
  207 8 8
  208 12 12
  209 31 31
  210 12 12
  211 231 231
  212 35 35
  213 90 90
  214 43 43
  215 27 27
  216 59 59
  217 31 31
  219 8 8
  222 8 8
  225 43 43
  226 67 67
  227 47 47
  228 282 282
  229 118 118
  230 59 59
  236 8 8
  237 39 39
  239 16 16
  240 8 8
  242 24 24
  243 24 24
  244 24 24
  252 20 20
  254 306 306
  255 55 55
  256 16 16
  268 27 27
  270 12 12
  271 20 20
  272 294 294
  273 39 39
  281 39 39
  282 12 12
  283 16 16
  284 8 8
  294 24 24
  296 247 247
  297 39 39
  298 16 16
  310 12 12
  312 129 129
  313 20 20
  322 43 43
  323 12 12
  328 8 8
  340 999 999
  341 196 196
  342 20 20
  358 384 384
  359 67 67
  360 8 8
  376 8 8
  396 12 12
//