ACCESSION: MSBNK-RIKEN-PR303817
RECORD_TITLE: Saikosaponin a; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Saikosaponin a
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
CH$LINK: INCHIKEY
KYWSCMDFVARMPN-MSSMMRRTSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.1571
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 781.4732687
PK$SPLASH: splash10-0a4r-0111900100-8119e46a4a4a578d8252
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
76.04329 13.0 13
111.04571 55.0 55
127.04226 26.0 26
131.93138 13.0 13
135.11658 26.0 26
145.04855 13.0 13
146.14906 13.0 13
147.05794 16.0 16
147.06848 24.0 24
147.11372 42.0 42
151.11491 34.0 34
157.0957 15.0 15
163.1483 20.0 20
173.12776 13.0 13
175.15027 15.0 15
177.12628 14.0 14
185.13318 14.0 14
187.14267 18.0 18
187.1575 38.0 38
188.14377 14.0 14
191.179 17.0 17
191.18759 12.0 12
193.15408 13.0 13
201.1637 15.0 15
205.16037 58.0 58
213.16827 33.0 33
214.17203 22.0 22
215.17744 26.0 26
218.15898 14.0 14
227.17876 29.0 29
227.18474 13.0 13
231.20583 14.0 14
233.19049 20.0 20
235.1642 13.0 13
237.16106 19.0 19
239.17651 15.0 15
241.19601 15.0 15
249.1752 13.0 13
251.16855 15.0 15
251.18353 57.0 57
253.19026 12.0 12
253.20227 13.0 13
254.20699 15.0 15
261.18738 24.0 24
263.20847 14.0 14
265.1976 21.0 21
265.71793 13.0 13
267.21118 14.0 14
271.20721 15.0 15
272.21902 13.0 13
273.08643 12.0 12
273.10681 13.0 13
284.21844 14.0 14
291.21194 28.0 28
301.24619 14.0 14
305.22501 14.0 14
309.10422 13.0 13
309.11734 12.0 12
311.23645 12.0 12
318.23401 17.0 17
333.23367 20.0 20
333.27414 14.0 14
349.2442 12.0 12
349.28143 27.0 27
361.29678 12.0 12
363.30188 15.0 15
377.08136 22.0 22
389.30511 34.0 34
389.32547 14.0 14
390.32169 14.0 14
391.34985 13.0 13
397.32022 27.0 27
398.32724 13.0 13
401.32257 13.0 13
407.30472 15.0 15
407.32666 109.0 109
407.34637 29.0 29
408.33075 60.0 60
408.36093 13.0 13
419.29999 24.0 24
419.31967 35.0 35
419.33499 15.0 15
420.31931 43.0 43
420.34103 12.0 12
422.32321 14.0 14
437.34152 669.0 668
437.40994 13.0 13
437.51694 14.0 14
438.33554 79.0 79
438.35129 96.0 96
438.53214 12.0 12
439.33746 75.0 75
439.36642 24.0 24
439.56113 13.0 13
453.33148 12.0 12
455.31372 39.0 39
455.35272 1000.0 999
456.34171 70.0 70
456.3595 183.0 183
456.38147 35.0 35
457.33984 12.0 12
457.35779 12.0 12
457.37048 12.0 12
473.36307 14.0 14
473.3931 32.0 32
565.38214 13.0 13
583.3266 14.0 14
583.4118 15.0 15
585.40649 13.0 13
599.38647 12.0 12
601.43732 17.0 17
617.40137 13.0 13
619.39984 25.0 25
619.42908 79.0 79
620.39313 13.0 13
620.42377 12.0 12
621.42444 13.0 13
635.4223 40.0 40
637.43024 12.0 12
745.48737 23.0 23
781.45618 181.0 181
781.47833 177.0 177
781.50616 159.0 159
//