ACCESSION: MSBNK-Waters-WA002614
RECORD_TITLE: Ouabain; 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$NAME: Ouabain
CH$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 45 V

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

PK$SPLASH: splash10-059i-0609222000-4f42179dd454e06f51ff
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  101 55 55
  102 12 12
  104 67 67
  105 24 24
  107 27 27
  108 20 20
  109 31 31
  111 360 360
  112 12 12
  117 43 43
  122 713 713
  123 59 59
  125 196 196
  129 380 380
  130 74 74
  131 59 59
  133 90 90
  135 20 20
  141 98 98
  143 12 12
  145 63 63
  147 16 16
  151 20 20
  153 63 63
  155 74 74
  157 357 357
  158 55 55
  159 78 78
  161 31 31
  164 16 16
  169 82 82
  173 16 16
  175 12 12
  177 71 71
  179 43 43
  181 74 74
  183 16 16
  187 47 47
  195 43 43
  199 12 12
  205 27 27
  207 55 55
  213 31 31
  219 16 16
  221 35 35
  225 24 24
  231 12 12
  235 35 35
  259 12 12
  271 12 12
  273 27 27
  280 16 16
  291 24 24
  293 20 20
  301 43 43
  304 12 12
  305 27 27
  313 20 20
  319 302 302
  320 24 24
  321 94 94
  323 55 55
  331 35 35
  337 560 560
  338 74 74
  339 63 63
  341 24 24
  349 443 443
  350 31 31
  351 31 31
  355 850 850
  356 78 78
  357 35 35
  367 572 572
  368 43 43
  369 47 47
  373 392 392
  374 39 39
  378 12 12
  385 999 999
  386 235 235
  387 43 43
  389 24 24
  396 24 24
  403 874 874
  404 90 90
  409 12 12
  414 16 16
  421 176 176
  422 35 35
  426 20 20
  439 349 349
  440 82 82
  444 35 35
  463 12 12
  495 24 24
  514 20 20
  519 12 12
  531 31 31
  549 16 16
  566 20 20
  567 31 31
  568 12 12
  585 921 921
  586 192 192
  587 51 51
  591 27 27
  607 423 423
  608 78 78
  610 20 20
  623 756 756
  624 129 129
  625 47 47
  639 16 16
//