ACCESSION: MSBNK-RIKEN-PR305331
RECORD_TITLE: Ginsenoside Re; 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$NAME: Ginsenoside Re
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₈₂O₁₈
CH$EXACT_MASS: 947.166
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3
CH$LINK: INCHIKEY PWAOOJDMFUQOKB-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 4.79045
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 991.54831865183

PK$SPLASH: splash10-0iki-3900101100-6c6d87d4d7f64aa24926
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  59.0135 97.0 97
  60.01571 10.0 10
  71.01255 181.0 181
  71.02008 9.0 9
  72.87937 8.0 8
  73.02826 95.0 95
  83.01012 17.0 17
  85.02698 122.0 122
  86.02519 12.0 12
  87.00517 20.0 20
  87.04888 11.0 11
  89.02367 559.0 558
  95.0164 18.0 18
  97.02096 9.0 9
  97.02769 29.0 29
  99.0076 28.0 28
  99.04002 9.0 9
  100.00912 8.0 8
  101.02248 1000.0 999
  101.88588 8.0 8
  102.0252 26.0 26
  103.03619 94.0 94
  103.04207 42.0 42
  103.05179 9.0 9
  104.04093 17.0 17
  113.02358 437.0 437
  114.02579 18.0 18
  115.03651 12.0 12
  115.04504 11.0 11
  117.01731 10.0 10
  119.03376 430.0 430
  120.03421 27.0 27
  121.17995 9.0 9
  121.78597 11.0 11
  122.78774 8.0 8
  124.09355 9.0 9
  125.02437 26.0 26
  126.02925 9.0 9
  127.04197 16.0 16
  129.02132 9.0 9
  131.02792 21.0 21
  131.03473 41.0 41
  132.03088 9.0 9
  134.64798 9.0 9
  141.01903 9.0 9
  143.03368 177.0 177
  144.03662 9.0 9
  145.04913 61.0 61
  146.04478 9.0 9
  149.04218 37.0 37
  150.84134 9.0 9
  159.02863 90.0 90
  160.02785 21.0 21
  161.02724 9.0 9
  161.0446 636.0 635
  162.04591 20.0 20
  163.05939 95.0 95
  179.05034 42.0 42
  179.05727 121.0 121
  205.06815 113.0 113
  206.06958 8.0 8
  297.90933 10.0 10
  336.41055 10.0 10
  353.95547 8.0 8
  388.72803 11.0 11
  391.28134 13.0 13
  392.29068 8.0 8
  393.06265 9.0 9
  437.37558 12.0 12
  438.04224 9.0 9
  457.36243 9.0 9
  458.77371 9.0 9
  472.12375 10.0 10
  475.21411 8.0 8
  475.37967 514.0 513
  476.38531 155.0 155
  477.37302 23.0 23
  477.39572 8.0 8
  553.32562 8.0 8
  554.33362 9.0 9
  619.42151 163.0 163
  620.44702 33.0 33
  621.4007 28.0 28
  622.41736 10.0 10
  637.43201 385.0 385
  638.40308 26.0 26
  638.43707 88.0 88
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  679.44537 9.0 9
  765.4549 9.0 9
  765.48169 39.0 39
  765.51746 18.0 18
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  766.47516 9.0 9
  771.23474 9.0 9
  781.44598 10.0 10
  783.47784 167.0 167
  783.52136 25.0 25
  784.30768 13.0 13
  784.49554 35.0 35
  784.99792 10.0 10
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  786.50897 9.0 9
  799.47479 8.0 8
  799.49933 9.0 9
  799.93805 8.0 8
  800.49951 9.0 9
  945.52704 61.0 61
  945.56293 71.0 71
  946.56018 17.0 17
//