MassBank Record: MSBNK-RIKEN-PR308552
ACCESSION: MSBNK-RIKEN-PR308552
RECORD_TITLE: Ginsenoside Rg3(S-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$NAME: Ginsenoside Rg3(S-FORM)
CH$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$CHROMATOGRAPHY: RETENTION_TIME 8.197184
AC$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: splash10-0w90-4900100000-1d8f4c60057a9e3c71d6
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
55.02131 9.0 9
59.0127 65.0 65
61.01527 5.0 5
71.01187 385.0 385
72.01378 8.0 8
72.99628 5.0 5
73.02866 153.0 153
74.02963 13.0 13
81.03503 7.0 7
83.01014 28.0 28
83.01479 30.0 30
85.02794 213.0 213
87.0089 15.0 15
87.04493 6.0 6
89.02277 228.0 228
95.01626 24.0 24
96.01595 9.0 9
97.02322 9.0 9
97.02855 34.0 34
99.00691 80.0 80
100.00938 5.0 5
100.01408 9.0 9
100.99507 7.0 7
101.0231 1000.0 999
102.02612 36.0 36
111.00539 6.0 6
112.01502 14.0 14
112.56177 10.0 10
113.02274 545.0 544
114.02634 40.0 40
119.03294 105.0 105
125.02308 73.0 73
125.09791 6.0 6
129.0172 26.0 26
129.02641 7.0 7
131.03572 35.0 35
132.03401 5.0 5
143.03452 123.0 123
144.03548 16.0 16
159.02831 129.0 129
161.04353 364.0 364
162.0471 8.0 8
179.04176 7.0 7
179.05769 9.0 9
221.06181 56.0 56
221.09171 5.0 5
296.72092 5.0 5
370.30667 20.0 20
375.26645 8.0 8
375.28973 33.0 33
375.32349 8.0 8
422.35513 6.0 6
423.37231 6.0 6
429.30951 9.0 9
441.38428 13.0 13
459.38269 193.0 193
459.39386 64.0 64
459.42108 7.0 7
460.37625 28.0 28
460.39456 46.0 46
461.35431 5.0 5
461.38849 6.0 6
461.40411 9.0 9
495.37885 5.0 5
496.35538 6.0 6
515.40948 6.0 6
519.33234 6.0 6
529.39801 5.0 5
537.3493 35.0 35
538.38568 7.0 7
556.40771 7.0 7
605.37164 6.0 6
605.4151 8.0 8
621.43909 105.0 105
622.44617 33.0 33
622.47015 6.0 6
623.45837 14.0 14
670.74646 7.0 7
783.47406 34.0 34
783.52374 11.0 11
784.47357 16.0 16
784.49976 12.0 12
785.49335 11.0 11
785.50989 19.0 19
//