MassBank Record: MSBNK-RIKEN-PR308637
ACCESSION: MSBNK-RIKEN-PR308637
RECORD_TITLE: Ginsenoside Rg3(R-FORM); 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$NAME: Ginsenoside Rg3(R-FORM)
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H72O13
CH$EXACT_MASS: 785.025
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
CH$LINK: INCHIKEY
RWXIFXNRCLMQCD-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 8.305883
AC$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+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 829.49549525183
PK$SPLASH: splash10-0w90-4900101000-1a7edae94b97d2e18575
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
51.06016 6.0 6
55.01739 10.0 10
57.03231 5.0 5
57.03877 6.0 6
59.0123 72.0 72
69.03284 11.0 11
71.0126 311.0 311
72.01759 6.0 6
73.02766 148.0 148
73.98479 5.0 5
75.00666 5.0 5
79.67867 5.0 5
83.01304 68.0 68
83.06441 7.0 7
85.02786 189.0 189
86.03411 19.0 19
87.00687 8.0 8
89.02293 179.0 179
90.02467 25.0 25
95.01419 84.0 84
97.02608 18.0 18
99.00748 107.0 107
99.04067 8.0 8
100.01318 7.0 7
101.02324 1000.0 999
102.02412 20.0 20
102.03143 12.0 12
103.17293 11.0 11
113.02327 609.0 608
113.09787 6.0 6
114.02735 34.0 34
115.04315 10.0 10
119.03461 94.0 94
120.03828 10.0 10
125.02375 39.0 39
125.0917 17.0 17
127.03963 6.0 6
129.01904 26.0 26
131.03421 71.0 71
143.03409 120.0 120
149.0423 9.0 9
159.0291 134.0 134
160.03775 7.0 7
161.02269 6.0 6
161.04503 311.0 311
162.04585 14.0 14
163.93488 8.0 8
179.05624 21.0 21
202.29961 5.0 5
221.06223 37.0 37
246.46349 5.0 5
280.05167 8.0 8
375.27267 32.0 32
375.2887 80.0 80
375.31812 11.0 11
376.2933 34.0 34
377.28738 6.0 6
429.29318 12.0 12
439.36664 5.0 5
440.34985 7.0 7
441.36099 13.0 13
442.39929 12.0 12
458.35562 6.0 6
459.38312 337.0 337
460.38971 121.0 121
461.38159 18.0 18
513.39441 24.0 24
530.39813 6.0 6
537.32831 5.0 5
537.35095 27.0 27
538.35095 27.0 27
543.37323 6.0 6
561.4173 10.0 10
567.45856 6.0 6
605.40479 9.0 9
619.22241 6.0 6
621.43701 207.0 207
622.05444 13.0 13
622.40973 13.0 13
622.44403 41.0 41
624.44696 6.0 6
783.48541 40.0 40
784.47327 15.0 15
//