MassBank Record: MSBNK-RIKEN-PR310662
ACCESSION: MSBNK-RIKEN-PR310662
RECORD_TITLE: Licoricesaponin G2; 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: Annotation level-1
CH$NAME: Licoricesaponin G2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H62O17
CH$EXACT_MASS: 838.941
CH$SMILES: O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O)
CH$IUPAC: InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)
CH$LINK: INCHIKEY
WBQVRPYEEYUEBQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.36
AC$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$FOCUSED_ION: PRECURSOR_M/Z 839.40598
PK$SPLASH: splash10-000i-0000901040-a74ddcc2bb31f2049b61
PK$NUM_PEAK: 297
PK$PEAK: m/z int. rel.int.
99.00521 17.0 1
105.06674 23.0 1
107.08927 20.0 1
119.08768 19.0 1
119.09444 17.0 1
123.61902 18.0 1
131.02727 26.0 1
131.03844 40.0 2
135.07294 20.0 1
135.11945 24.0 1
141.01691 192.0 9
142.02132 20.0 1
142.6288 23.0 1
145.10167 18.0 1
147.11459 19.0 1
149.13344 63.0 3
150.13538 25.0 1
155.66147 22.0 1
159.02672 170.0 8
159.03607 144.0 7
160.03639 85.0 4
161.13358 18.0 1
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165.16467 21.0 1
171.12787 30.0 1
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173.1364 61.0 3
173.59866 19.0 1
175.15054 51.0 2
175.16116 21.0 1
177.03911 150.0 7
177.10242 20.0 1
177.16766 39.0 2
177.48035 28.0 1
178.03746 17.0 1
181.13774 20.0 1
185.13887 56.0 3
187.15089 17.0 1
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189.16942 108.0 5
190.16603 18.0 1
190.17258 17.0 1
195.04024 21.0 1
195.15518 18.0 1
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205.15987 27.0 1
207.16811 21.0 1
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233.1496 44.0 2
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//