ACCESSION: MSBNK-Waters-WA001713
RECORD_TITLE: Convallatoxin; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Convallatoxin
CH$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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-0002-0000091000-b79ed5df99d26badab1b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  113 16 16
  117 24 24
  129 55 55
  147 8 8
  188 8 8
  197 12 12
  218 12 12
  243 8 8
  360 12 12
  549 208 208
  550 71 71
  551 8 8
  585 290 290
  586 86 86
  587 90 90
  588 20 20
  595 999 999
  596 274 274
  597 43 43
  612 215 215
  613 106 106
  614 12 12
  640 8 8
  647 59 59
  648 12 12
//