ACCESSION: MSBNK-Waters-WA001711
RECORD_TITLE: Convallatoxin; 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$NAME: Convallatoxin
CH$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 30 V

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

PK$SPLASH: splash10-0aor-0409450000-ddf6c8aaabe7db253bf8
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  100 27 27
  101 71 71
  102 94 94
  104 35 35
  107 333 333
  111 8 8
  112 8 8
  119 8 8
  121 24 24
  122 188 188
  123 31 31
  125 12 12
  129 172 172
  130 141 141
  131 8 8
  137 20 20
  145 20 20
  147 35 35
  148 31 31
  152 12 12
  155 31 31
  157 12 12
  163 86 86
  164 12 12
  165 12 12
  167 24 24
  175 59 59
  181 8 8
  185 12 12
  191 8 8
  195 12 12
  208 12 12
  239 8 8
  247 8 8
  267 8 8
  268 8 8
  270 8 8
  307 8 8
  308 12 12
  323 345 345
  324 43 43
  325 12 12
  326 55 55
  333 8 8
  335 8 8
  341 345 345
  342 47 47
  351 184 184
  352 63 63
  359 462 462
  360 74 74
  362 12 12
  369 878 878
  370 184 184
  371 20 20
  387 168 168
  388 24 24
  400 27 27
  402 12 12
  405 999 999
  406 255 255
  407 12 12
  410 8 8
  446 86 86
  451 43 43
  469 31 31
  479 16 16
  480 8 8
  488 8 8
  497 27 27
  515 200 200
  516 35 35
  519 12 12
  551 509 509
  552 133 133
  554 8 8
  568 388 388
  569 86 86
  570 35 35
  573 82 82
  574 31 31
  589 251 251
  590 63 63
  591 27 27
  592 78 78
  593 12 12
  608 8 8
//