ACCESSION: MSBNK-Waters-WA001709
RECORD_TITLE: Convallatoxin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0fi0-0913010000-1455578ebae367b0daa5
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  105 341 341
  107 302 302
  109 313 313
  111 333 333
  112 141 141
  115 35 35
  117 384 384
  118 90 90
  119 388 388
  120 27 27
  121 231 231
  122 658 658
  123 110 110
  125 999 999
  126 43 43
  128 39 39
  129 748 748
  131 341 341
  132 39 39
  133 243 243
  134 24 24
  135 192 192
  137 94 94
  138 31 31
  141 118 118
  142 20 20
  143 259 259
  144 59 59
  145 705 705
  146 74 74
  147 188 188
  148 39 39
  149 82 82
  153 607 607
  154 43 43
  155 509 509
  157 329 329
  159 411 411
  160 27 27
  161 380 380
  162 31 31
  163 51 51
  167 74 74
  169 157 157
  170 27 27
  171 439 439
  172 16 16
  173 118 118
  175 94 94
  176 31 31
  177 27 27
  179 16 16
  181 168 168
  182 12 12
  183 176 176
  185 231 231
  186 31 31
  187 321 321
  188 16 16
  189 55 55
  190 24 24
  191 24 24
  193 39 39
  194 12 12
  195 110 110
  197 227 227
  198 16 16
  199 184 184
  200 78 78
  201 102 102
  202 16 16
  203 47 47
  205 39 39
  207 51 51
  209 102 102
  211 110 110
  212 31 31
  213 39 39
  215 90 90
  217 78 78
  218 16 16
  219 43 43
  221 78 78
  222 16 16
  223 55 55
  225 24 24
  227 24 24
  228 16 16
  229 67 67
  231 8 8
  233 12 12
  235 55 55
  236 12 12
  237 63 63
  238 16 16
  239 24 24
  241 43 43
  242 12 12
  245 35 35
  247 27 27
  249 39 39
  251 20 20
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  256 12 12
  259 20 20
  261 31 31
  262 12 12
  263 114 114
  267 16 16
  273 16 16
  277 133 133
  279 12 12
  280 12 12
  281 12 12
  287 98 98
  289 12 12
  291 20 20
  294 16 16
  295 47 47
  305 125 125
  306 12 12
  307 12 12
  309 24 24
  323 838 838
  324 129 129
  325 55 55
  326 27 27
  333 196 196
  334 16 16
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  339 16 16
  341 580 580
  342 51 51
  343 12 12
  351 615 615
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  353 24 24
  357 8 8
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  371 12 12
  372 8 8
  381 8 8
  382 8 8
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  388 12 12
  395 8 8
  399 8 8
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  406 82 82
  407 8 8
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  446 20 20
  451 8 8
  487 8 8
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  551 157 157
  552 24 24
  555 12 12
  557 16 16
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  569 8 8
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  574 121 121
  575 12 12
  589 615 615
  590 172 172
  591 90 90
  592 16 16
  593 16 16
  605 12 12
  607 20 20
  614 8 8
//