ACCESSION: MSBNK-Waters-WA001710
RECORD_TITLE: Convallatoxin; LC-ESI-Q; MS; POS; 45 V, 60 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 45 V, 60 V

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

PK$SPLASH: splash10-0q29-0409130000-7c5bb03cf6c3d5f5a4d8
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  100 16 16
  101 39 39
  102 12 12
  105 20 20
  109 24 24
  110 39 39
  111 176 176
  112 16 16
  119 63 63
  121 39 39
  122 364 364
  123 20 20
  124 8 8
  125 55 55
  129 364 364
  130 67 67
  131 20 20
  133 16 16
  135 12 12
  136 12 12
  137 39 39
  139 8 8
  142 12 12
  145 47 47
  147 98 98
  149 27 27
  151 12 12
  153 82 82
  155 404 404
  157 74 74
  161 78 78
  162 20 20
  164 24 24
  165 20 20
  170 8 8
  171 31 31
  175 82 82
  177 24 24
  180 8 8
  182 8 8
  183 8 8
  185 27 27
  187 94 94
  188 20 20
  189 12 12
  191 12 12
  195 8 8
  199 35 35
  200 16 16
  201 8 8
  207 12 12
  217 24 24
  221 12 12
  227 12 12
  229 8 8
  231 12 12
  237 8 8
  239 8 8
  249 12 12
  263 27 27
  271 8 8
  273 8 8
  277 24 24
  278 8 8
  280 8 8
  281 24 24
  288 20 20
  291 12 12
  295 8 8
  297 16 16
  298 8 8
  299 67 67
  305 55 55
  307 8 8
  309 8 8
  323 815 815
  324 200 200
  325 67 67
  326 31 31
  333 94 94
  334 8 8
  341 866 866
  342 78 78
  351 799 799
  352 204 204
  357 12 12
  359 572 572
  360 78 78
  361 12 12
  362 8 8
  369 999 999
  370 161 161
  375 8 8
  384 12 12
  387 168 168
  388 16 16
  397 8 8
  400 31 31
  401 8 8
  405 764 764
  406 176 176
  410 24 24
  446 63 63
  451 47 47
  452 8 8
  469 8 8
  479 12 12
  489 12 12
  497 16 16
  515 129 129
  516 55 55
  533 12 12
  551 353 353
  552 90 90
  553 8 8
  568 212 212
  569 86 86
  570 8 8
  573 282 282
  574 39 39
  575 12 12
  589 345 345
  590 102 102
  591 43 43
  592 55 55
  593 8 8
  605 20 20
//