ACCESSION: MSBNK-RIKEN-PR303890
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$SPLASH: splash10-052b-0573904101-31507f953c2d614f860a
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  99.08002 67.0 67
  127.03847 58.0 58
  128.11423 58.0 58
  133.04317 93.0 93
  133.04932 58.0 58
  145.05046 173.0 173
  147.07364 64.0 64
  149.12921 64.0 64
  156.08507 58.0 58
  163.0618 311.0 311
  181.06833 71.0 71
  182.10318 67.0 67
  189.18137 67.0 67
  199.07022 87.0 87
  203.1658 54.0 54
  203.17809 58.0 58
  241.07413 83.0 83
  257.21469 54.0 54
  257.22763 64.0 64
  259.06863 54.0 54
  261.2193 77.0 77
  277.08139 54.0 54
  277.10892 61.0 61
  289.08975 80.0 80
  295.10132 1000.0 999
  296.10425 71.0 71
  311.27567 67.0 67
  313.10883 115.0 115
  321.38312 64.0 64
  324.82993 54.0 54
  325.10504 122.0 122
  345.75421 74.0 74
  351.2937 67.0 67
  369.22818 67.0 67
  394.6839 61.0 61
  407.37784 388.0 388
  409.38037 54.0 54
  425.37442 61.0 61
  426.37711 93.0 93
  426.39001 304.0 304
  427.38605 64.0 64
  436.37885 96.0 96
  443.35345 71.0 71
  443.39578 67.0 67
  444.37537 54.0 54
  457.15292 340.0 340
  458.15881 192.0 192
  459.1759 64.0 64
  476.16385 54.0 54
  495.62598 71.0 71
  503.68613 64.0 64
  605.44348 74.0 74
  607.21295 83.0 83
  619.19403 125.0 125
  619.22748 141.0 141
  620.19916 58.0 58
  621.22375 74.0 74
  637.21808 202.0 202
  637.23932 77.0 77
  640.23419 93.0 93
  654.76105 64.0 64
  756.50671 183.0 183
  767.47406 115.0 115
  768.49536 58.0 58
  769.49579 54.0 54
  863.53595 80.0 80
  899.53143 115.0 115
  901.57129 77.0 77
  917.54602 54.0 54
  918.58136 61.0 61
  975.2348 54.0 54
  1061.6355 64.0 64
  1079.60303 74.0 74
//