ACCESSION: MSBNK-Waters-WA002612
RECORD_TITLE: Ouabain; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Ouabain
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₄O₁₂
CH$EXACT_MASS: 584.28328
CH$SMILES: C(C2(O)3)CC(C2(CC(O)C([H])(C(CO)46)C3(CCC(CC(CC6O)OC(O5)C(O)C(O)C(C(C)5)O)4O)[H])C)C(C1)=CC(=O)O1
CH$IUPAC: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28+,29-/m0/s1
CH$LINK: CAS 630-60-4
CH$LINK: INCHIKEY LPMXVESGRSUGHW-PUBTVXBGSA-N

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 10.740 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, 90 V

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

PK$SPLASH: splash10-0ab9-0911001000-69d5da5af44081deb351
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  104 47 47
  105 349 349
  106 16 16
  107 212 212
  108 20 20
  109 86 86
  111 98 98
  115 74 74
  117 353 353
  119 282 282
  121 59 59
  122 642 642
  123 39 39
  125 235 235
  128 43 43
  129 874 874
  130 35 35
  131 525 525
  132 20 20
  133 215 215
  135 55 55
  137 35 35
  139 12 12
  141 411 411
  142 55 55
  143 576 576
  144 12 12
  145 380 380
  146 35 35
  147 208 208
  149 47 47
  153 133 133
  155 251 251
  157 999 999
  158 74 74
  159 451 451
  160 12 12
  161 133 133
  163 71 71
  164 27 27
  165 35 35
  166 27 27
  167 118 118
  168 12 12
  169 212 212
  171 121 121
  173 67 67
  174 20 20
  175 67 67
  177 31 31
  179 114 114
  180 20 20
  181 184 184
  182 35 35
  183 39 39
  185 106 106
  186 31 31
  187 67 67
  188 27 27
  189 27 27
  190 20 20
  191 31 31
  193 106 106
  195 106 106
  196 12 12
  197 106 106
  198 27 27
  199 47 47
  200 12 12
  201 24 24
  203 24 24
  205 67 67
  207 180 180
  208 12 12
  209 74 74
  211 12 12
  212 12 12
  213 82 82
  215 12 12
  217 16 16
  219 51 51
  220 20 20
  221 125 125
  222 16 16
  223 27 27
  224 12 12
  225 35 35
  227 55 55
  229 12 12
  230 16 16
  231 59 59
  232 31 31
  233 145 145
  235 47 47
  239 51 51
  243 47 47
  244 16 16
  245 16 16
  247 39 39
  249 27 27
  256 12 12
  257 12 12
  259 86 86
  260 12 12
  261 35 35
  263 39 39
  265 24 24
  267 12 12
  268 16 16
  271 12 12
  273 59 59
  275 67 67
  277 20 20
  279 12 12
  281 31 31
  285 12 12
  288 16 16
  291 51 51
  293 43 43
  295 35 35
  301 51 51
  303 35 35
  304 12 12
  305 16 16
  307 27 27
  309 12 12
  313 20 20
  314 16 16
  319 137 137
  320 24 24
  321 63 63
  322 27 27
  323 43 43
  331 55 55
  337 180 180
  338 39 39
  339 67 67
  340 16 16
  341 12 12
  349 149 149
  350 24 24
  351 12 12
  355 298 298
  356 47 47
  367 212 212
  368 20 20
  373 74 74
  385 153 153
  386 27 27
  389 12 12
  391 12 12
  403 149 149
  404 35 35
  405 12 12
  421 27 27
  439 67 67
  445 16 16
  463 12 12
  495 12 12
  513 16 16
  532 12 12
  553 16 16
  567 20 20
  585 82 82
  587 31 31
  591 35 35
  593 12 12
  607 576 576
  608 149 149
  609 51 51
  623 411 411
  624 141 141
  625 82 82
  627 27 27
//