ACCESSION: MSBNK-RIKEN-PR307739
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$SPLASH: splash10-00kf-3400183901-78330b5121d0db469ede
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  71.0117 96.0 96
  72.99055 17.0 17
  73.02921 18.0 18
  75.00897 85.0 85
  85.02953 13.0 13
  87.00593 14.0 14
  89.02284 252.0 252
  89.03112 18.0 18
  90.02528 30.0 30
  91.02344 13.0 13
  95.00808 14.0 14
  95.01481 65.0 65
  99.00478 50.0 50
  99.01088 118.0 118
  101.02245 329.0 329
  101.03456 15.0 15
  101.11185 15.0 15
  103.91206 13.0 13
  113.02464 214.0 214
  115.00584 28.0 28
  119.03605 146.0 146
  121.78767 15.0 15
  129.01552 13.0 13
  131.03627 28.0 28
  149.03987 15.0 15
  157.01266 178.0 178
  158.02243 14.0 14
  161.0517 37.0 37
  161.87723 14.0 14
  161.93602 18.0 18
  173.0459 15.0 15
  175.03476 15.0 15
  257.07571 15.0 15
  334.34628 31.0 31
  360.64786 13.0 13
  393.29016 15.0 15
  446.11343 15.0 15
  453.32471 15.0 15
  453.34351 13.0 13
  455.33438 42.0 42
  455.34686 86.0 86
  455.36703 22.0 22
  456.35629 28.0 28
  467.33331 13.0 13
  469.37411 15.0 15
  477.46313 20.0 20
  481.34961 15.0 15
  482.34216 13.0 13
  497.36014 24.0 24
  498.35941 13.0 13
  503.65189 15.0 15
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  518.4693 15.0 15
  523.37366 335.0 335
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  525.38104 34.0 34
  526.38177 15.0 15
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  569.38318 648.0 647
  569.42151 32.0 32
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  570.39136 144.0 144
  571.39874 15.0 15
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  612.68732 17.0 17
  613.36896 261.0 261
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  731.4472 179.0 179
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  733.42474 23.0 23
  733.4494 50.0 50
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  776.44257 15.0 15
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  783.21271 18.0 18
  793.43726 1000.0 999
  793.51532 15.0 15
  794.43701 291.0 291
  795.41962 13.0 13
  795.4649 61.0 61
  795.51233 13.0 13
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  798.03296 13.0 13
  835.41388 31.0 31
  955.3609 14.0 14
  955.49829 320.0 320
  955.53625 25.0 25
//