MassBank Record: MSBNK-RIKEN-PR304436
ACCESSION: MSBNK-RIKEN-PR304436
RECORD_TITLE: Ginsenoside compound K; 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$NAME: Ginsenoside compound K
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C36H62O8
CH$EXACT_MASS: 622.884
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
CH$IUPAC: InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
CH$LINK: INCHIKEY
FVIZARNDLVOMSU-IRFFNABBSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.509533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 623.4517454
PK$SPLASH: splash10-052e-0950100000-79504b15c4c182b5c7be
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
107.07975 138.0 138
107.09017 362.0 362
109.10276 172.0 172
119.08287 138.0 138
119.08819 172.0 172
123.11176 138.0 138
123.11816 328.0 328
134.10379 172.0 172
136.12109 147.0 147
137.13271 138.0 138
147.11284 1000.0 999
147.11856 336.0 336
150.13229 138.0 138
161.12804 138.0 138
163.15009 138.0 138
171.11238 147.0 147
175.1537 172.0 172
175.15996 155.0 155
177.16899 147.0 147
186.13898 172.0 172
188.15044 138.0 138
189.15974 491.0 491
190.16235 172.0 172
190.172 345.0 345
191.17146 138.0 138
203.17934 422.0 422
204.19307 293.0 293
207.16724 147.0 147
207.18388 517.0 516
208.18135 147.0 147
213.16833 328.0 328
215.17488 147.0 147
217.19365 138.0 138
218.20822 147.0 147
229.19501 371.0 371
231.21451 172.0 172
245.21562 138.0 138
247.18069 138.0 138
271.25092 138.0 138
283.23712 138.0 138
284.22751 216.0 216
329.28613 138.0 138
331.25705 138.0 138
369.31677 155.0 155
407.36707 138.0 138
408.37183 172.0 172
425.36252 138.0 138
426.29132 138.0 138
443.38654 431.0 431
504.37558 147.0 147
//