ACCESSION: MSBNK-RIKEN-PR307723
RECORD_TITLE: Ginsenoside Ro; 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$NAME: Ginsenoside Ro
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₆O₁₉
CH$EXACT_MASS: 957.117
CH$SMILES: CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
CH$LINK: INCHIKEY NFZYDZXHKFHPGA-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 6.188283
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 955.49080374783

PK$SPLASH: splash10-006x-3400172902-650a560202f1f67e7d7c
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  59.01348 51.0 51
  68.9958 17.0 17
  71.01199 125.0 125
  71.68559 14.0 14
  72.9957 14.0 14
  73.02771 21.0 21
  75.00706 133.0 133
  77.02981 14.0 14
  83.00993 16.0 16
  85.0322 16.0 16
  89.02393 388.0 388
  90.0312 14.0 14
  95.01281 14.0 14
  99.00542 77.0 77
  99.01069 38.0 38
  101.02425 318.0 318
  102.02914 14.0 14
  107.02613 17.0 17
  107.03957 14.0 14
  113.02293 164.0 164
  113.03323 17.0 17
  119.02962 30.0 30
  119.03591 164.0 164
  120.03307 32.0 32
  120.03795 38.0 38
  139.00104 22.0 22
  140.58041 16.0 16
  143.0323 26.0 26
  157.00647 67.0 67
  157.01366 131.0 131
  159.03329 14.0 14
  161.03453 20.0 20
  161.04504 18.0 18
  179.0526 16.0 16
  253.50102 16.0 16
  274.40024 14.0 14
  279.0769 18.0 18
  392.12274 18.0 18
  402.36029 14.0 14
  452.5748 14.0 14
  453.31808 14.0 14
  453.33807 55.0 55
  453.43237 24.0 24
  454.32938 17.0 17
  455.34537 42.0 42
  455.36264 27.0 27
  456.14804 19.0 19
  456.34802 52.0 52
  456.37061 30.0 30
  469.35986 19.0 19
  490.4989 16.0 16
  496.35983 14.0 14
  497.35782 39.0 39
  497.38416 15.0 15
  510.36392 26.0 26
  523.35394 43.0 43
  523.38214 393.0 393
  523.41742 15.0 15
  524.38318 17.0 17
  524.41089 16.0 16
  525.39136 34.0 34
  537.37006 29.0 29
  537.3941 87.0 87
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  551.37665 53.0 53
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  569.3833 567.0 566
  570.39606 240.0 240
  571.38397 67.0 67
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  583.38995 16.0 16
  587.36975 44.0 44
  587.3916 59.0 59
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  607.39661 14.0 14
  613.32886 16.0 16
  613.37488 312.0 312
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  715.3905 17.0 17
  731.42731 131.0 131
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  732.46082 30.0 30
  733.42767 14.0 14
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  734.43811 30.0 30
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  750.45599 32.0 32
  765.33093 19.0 19
  775.43353 14.0 14
  776.42926 22.0 22
  778.24365 17.0 17
  793.32367 14.0 14
  793.44147 1000.0 999
  794.44501 251.0 251
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  795.41943 43.0 43
  795.43732 86.0 86
  795.46228 105.0 105
  799.91858 14.0 14
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  836.44836 22.0 22
  877.24274 16.0 16
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  877.50732 14.0 14
  889.151 14.0 14
  895.48846 15.0 15
  955.47644 280.0 280
  955.50769 297.0 297
//