ACCESSION: MSBNK-RIKEN-PR308685
RECORD_TITLE: Ginsenoside Rb3; 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$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY SNPYJWZTTUVUIS-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 6.19
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 1077.5851

PK$SPLASH: splash10-004i-9000000000-8770526ef49ab88807cd
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  71.01288 27.0 3
  89.02612 83.0 9
  113.02701 24.0 3
  119.03703 37.0 4
  131.02867 49.0 6
  132.03918 23.0 3
  141.02692 27.0 3
  148.81197 28.0 3
  148.93248 32.0 4
  149.04605 477.0 55
  150.03976 20.0 2
  161.03976 16.0 2
  161.05008 17.0 2
  179.05356 63.0 7
  189.89963 23.0 3
  191.05548 41.0 5
  191.06691 16.0 2
  201.5817 17.0 2
  258.25162 20.0 2
  293.07602 21.0 2
  293.08566 16.0 2
  294.09296 21.0 2
  323.70862 23.0 3
  349.66028 54.0 6
  401.70328 30.0 3
  435.92783 16.0 2
  439.69089 27.0 3
  459.38065 30.0 3
  482.40353 16.0 2
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  508.6055 19.0 2
  527.57025 18.0 2
  537.77777 16.0 2
  540.69836 16.0 2
  545.30713 24.0 3
  556.24548 26.0 3
  563.8949 23.0 3
  586.73016 22.0 3
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  610.60052 34.0 4
  621.40509 21.0 2
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  622.41614 36.0 4
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  622.71106 22.0 3
  623.44751 17.0 2
  626.20728 16.0 2
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  789.82593 17.0 2
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  915.55231 23.0 3
  916.44623 16.0 2
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  946.51837 36.0 4
  946.54956 85.0 10
  963.87927 18.0 2
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  1077.58459 8736.0 999
  1077.66077 254.0 29
//