ACCESSION: MSBNK-Waters-WA002615
RECORD_TITLE: Ouabain; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-000i-0308893000-dbbeb532cd6702298b0b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  100 43 43
  111 86 86
  120 20 20
  122 286 286
  123 20 20
  129 55 55
  130 12 12
  157 39 39
  183 20 20
  193 12 12
  231 20 20
  299 20 20
  319 16 16
  337 184 184
  349 16 16
  351 12 12
  353 16 16
  355 223 223
  367 98 98
  368 12 12
  369 90 90
  370 35 35
  371 16 16
  373 219 219
  374 35 35
  385 325 325
  386 59 59
  396 12 12
  403 588 588
  404 59 59
  421 176 176
  422 47 47
  439 364 364
  440 47 47
  444 12 12
  477 12 12
  480 12 12
  495 51 51
  513 31 31
  531 16 16
  532 24 24
  549 35 35
  550 20 20
  567 35 35
  585 999 999
  586 215 215
  587 16 16
  607 110 110
  608 35 35
  623 274 274
  624 55 55
  625 12 12
//