ACCESSION: MSBNK-Waters-WA001712
RECORD_TITLE: Convallatoxin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Convallatoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₂O₁₀
CH$EXACT_MASS: 550.27780
CH$SMILES: C(=O)(C=1)OCC1C(C(C)62)CCC(O)2C(C5)([H])C(CC6)([H])C(C3)(C(O)(C5)CC(OC(C(O)4)(OC(C)C(O)C4O)[H])C3)C=O
CH$IUPAC: InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
CH$LINK: CAS 508-75-8
CH$LINK: INCHIKEY HULMNSIAKWANQO-JQKSAQOKSA-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 12.870 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 15 V

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

PK$SPLASH: splash10-0gb9-0200190000-0608bfd8e435e6721f05
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  104 8 8
  122 67 67
  139 8 8
  148 8 8
  149 12 12
  163 584 584
  164 35 35
  183 47 47
  185 24 24
  187 8 8
  197 8 8
  201 24 24
  208 12 12
  235 31 31
  273 8 8
  278 8 8
  282 16 16
  318 16 16
  335 8 8
  342 12 12
  359 24 24
  362 27 27
  365 8 8
  369 24 24
  385 8 8
  387 12 12
  388 16 16
  405 384 384
  406 86 86
  446 31 31
  448 8 8
  451 8 8
  471 8 8
  515 118 118
  516 39 39
  551 885 885
  552 306 306
  553 16 16
  568 999 999
  569 180 180
  570 43 43
  571 20 20
  573 16 16
  574 8 8
  589 59 59
  590 47 47
  592 20 20
  593 16 16
  594 16 16
  601 8 8
  611 20 20
//