MassBank Record: MSBNK-Waters-WA001710
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
//