ACCESSION: MSBNK-RIKEN-PR303914
RECORD_TITLE: Ginsenoside Rb2; 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$NAME: Ginsenoside Rb2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY NODILNFGTFIURN-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 POSITIVE
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 6.1441
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 1079.599651

PK$SPLASH: splash10-0a6s-0295510000-18ea7dc3d85f32ae78c4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  85.03275 105.0 105
  95.91213 120.0 120
  123.10124 81.0 81
  127.03953 66.0 66
  145.04585 78.0 78
  147.12727 66.0 66
  163.04637 128.0 128
  163.05836 252.0 252
  163.06674 147.0 147
  163.14771 70.0 70
  201.15337 85.0 85
  203.16965 78.0 78
  203.18068 89.0 89
  207.17508 116.0 116
  217.1938 66.0 66
  239.94893 78.0 78
  248.09645 109.0 109
  259.07819 547.0 546
  269.13831 70.0 70
  277.09546 66.0 66
  289.08328 70.0 70
  289.09406 140.0 140
  295.07388 66.0 66
  295.10403 814.0 813
  295.12277 85.0 85
  296.09042 85.0 85
  296.11151 89.0 89
  297.10483 89.0 89
  298.2659 81.0 81
  313.10275 66.0 66
  314.11612 70.0 70
  325.11481 1000.0 999
  325.30551 66.0 66
  326.10666 163.0 163
  326.12531 89.0 89
  341.28519 70.0 70
  351.30078 85.0 85
  407.36914 310.0 310
  408.36526 136.0 136
  409.36636 78.0 78
  425.37643 143.0 143
  425.39386 151.0 151
  443.36813 105.0 105
  457.14313 221.0 221
  457.17419 291.0 291
  458.14111 70.0 70
  475.15292 66.0 66
  503.3895 74.0 74
  558.43384 78.0 78
  570.44897 74.0 74
  587.41504 66.0 66
  589.43542 74.0 74
  605.38483 66.0 66
  605.41492 74.0 74
  606.44763 66.0 66
  749.48126 89.0 89
  881.50104 66.0 66
//