ACCESSION: MSBNK-RIKEN-PR304366
RECORD_TITLE: Saikosaponin D; 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$NAME: Saikosaponin D
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC35OC[C@@]6(CCC(C)(C)CC36)C(O)C[C@@]45C)[C@]2(C)CO)[C@H](O)C(OC2OC(CO)C(O)C(O)[C@H]2O)C1O
CH$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$LINK: INCHIKEY
KYWSCMDFVARMPN-DISCDMJRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.253117
AC$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: splash10-0a4i-0111900300-a6a7fa247ed005bbe6ee
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
75.04729 20.0 20
109.10312 40.0 40
127.03837 26.0 26
145.02029 21.0 21
145.03998 26.0 26
145.10153 20.0 20
165.12601 26.0 26
167.14107 24.0 24
189.15865 20.0 20
193.16425 41.0 41
201.17047 29.0 29
204.14934 22.0 22
205.17203 21.0 21
209.15378 20.0 20
215.16866 20.0 20
217.19891 22.0 22
219.14023 21.0 21
231.17915 20.0 20
232.18198 25.0 25
233.13734 20.0 20
254.2047 22.0 22
255.16476 26.0 26
257.18665 20.0 20
281.22116 29.0 29
299.25217 25.0 25
311.2309 42.0 42
337.25711 20.0 20
359.21948 20.0 20
361.28421 36.0 36
367.29865 40.0 40
376.30878 21.0 21
379.29184 27.0 27
379.31485 22.0 22
391.32587 21.0 21
397.30341 20.0 20
407.33011 42.0 42
408.36368 21.0 21
411.35049 20.0 20
419.30759 20.0 20
419.33694 21.0 21
420.31802 21.0 21
425.32715 25.0 25
425.34387 49.0 49
437.33444 173.0 173
437.35251 65.0 65
438.34033 100.0 100
443.3429 20.0 20
455.35153 1000.0 999
456.17502 21.0 21
456.31934 20.0 20
456.3504 272.0 272
457.34033 41.0 41
457.36908 20.0 20
473.36951 141.0 141
474.37305 59.0 59
474.40237 37.0 37
573.3891 20.0 20
584.39807 20.0 20
601.40869 20.0 20
601.43884 20.0 20
620.41559 20.0 20
635.39832 54.0 54
733.47229 35.0 35
761.82281 20.0 20
763.44116 96.0 96
763.4812 60.0 60
763.50684 20.0 20
764.44586 20.0 20
764.47101 54.0 54
781.37646 20.0 20
781.42078 47.0 47
781.46814 395.0 395
//
