MassBank Record: MSBNK-RIKEN-PR308673
ACCESSION: MSBNK-RIKEN-PR308673
RECORD_TITLE: Ginsenoside Rg6; 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$NAME: Ginsenoside Rg6
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C42H70O12
CH$EXACT_MASS: 767.01
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3
CH$LINK: INCHIKEY
ZVTVWDXRNMHGNY-UHFFFAOYSA-N
AC$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 +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$CHROMATOGRAPHY: RETENTION_TIME 7.57
AC$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$FOCUSED_ION: PRECURSOR_M/Z 811.48493
PK$SPLASH: splash10-014i-0100000910-0072e978c494283d8836
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
54.87968 17.0 1
59.0092 20.0 1
59.01394 16.0 1
68.15971 18.0 1
71.01354 43.0 3
73.02881 75.0 5
85.02328 18.0 1
85.02863 29.0 2
89.02151 70.0 5
90.02848 16.0 1
99.00902 43.0 3
101.02215 509.0 36
102.02641 36.0 3
103.03706 71.0 5
103.04111 140.0 10
106.24831 21.0 1
106.77168 20.0 1
109.29076 18.0 1
113.02197 227.0 16
113.02831 47.0 3
114.027 24.0 2
116.03999 18.0 1
119.03231 69.0 5
125.02338 64.0 4
127.03878 40.0 3
131.03139 26.0 2
137.92662 16.0 1
143.03452 133.0 9
145.04659 36.0 3
150.66939 28.0 2
159.02812 142.0 10
161.04597 1101.0 77
162.04411 41.0 3
163.05031 71.0 5
163.05975 361.0 25
164.0567 20.0 1
165.06833 16.0 1
179.06227 18.0 1
205.0347 53.0 4
205.06807 158.0 11
206.07338 37.0 3
229.07983 18.0 1
261.99033 21.0 1
277.54581 16.0 1
311.32364 42.0 3
313.66406 20.0 1
331.82419 17.0 1
332.50879 18.0 1
352.15558 23.0 2
354.42487 18.0 1
378.62357 27.0 2
381.94016 25.0 2
383.61908 17.0 1
386.29962 17.0 1
393.80795 17.0 1
406.53873 16.0 1
414.59567 18.0 1
454.38531 18.0 1
458.34244 20.0 1
458.37283 24.0 2
458.39023 17.0 1
458.43924 29.0 2
477.79099 28.0 2
477.83514 28.0 2
484.91159 25.0 2
509.53339 22.0 2
528.37769 17.0 1
535.93335 19.0 1
552.23755 20.0 1
566.97711 25.0 2
594.11798 21.0 1
597.80933 18.0 1
601.40717 35.0 2
601.42017 77.0 5
601.44043 38.0 3
602.42261 50.0 3
603.21356 23.0 2
619.41827 853.0 60
619.56317 16.0 1
619.76038 18.0 1
619.94061 16.0 1
620.41943 399.0 28
621.42053 39.0 3
623.19629 20.0 1
623.40326 17.0 1
623.72681 18.0 1
642.09106 19.0 1
676.81244 35.0 2
696.80768 18.0 1
739.12781 18.0 1
763.19598 17.0 1
765.35919 16.0 1
765.3819 17.0 1
765.47699 14295.0 999
765.55566 25.0 2
765.70776 20.0 1
765.80737 20.0 1
766.29449 23.0 2
766.48291 6615.0 462
766.54578 106.0 7
766.6178 16.0 1
766.93976 18.0 1
767.16797 17.0 1
767.43463 17.0 1
767.48578 1706.0 119
767.55054 25.0 2
768.45795 33.0 2
768.49121 230.0 16
768.53033 19.0 1
768.60803 18.0 1
769.21179 19.0 1
769.37653 17.0 1
769.48773 34.0 2
769.64349 19.0 1
770.4848 19.0 1
774.92047 16.0 1
788.63141 16.0 1
811.48352 4474.0 313
//