ACCESSION: MSBNK-RIKEN-PR307618
RECORD_TITLE: Ginsenoside Rb1; 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$NAME: Ginsenoside Rb1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₄H₉₂O₂₃
CH$EXACT_MASS: 1109.307
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-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 5.88955
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 1107.59566254783

PK$SPLASH: splash10-02di-1910000000-6893c6811c3dd42b1385
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  71.01121 76.0 76
  71.01856 42.0 42
  85.02557 38.0 38
  87.00533 19.0 19
  89.02382 435.0 435
  90.0253 40.0 40
  99.00556 18.0 18
  101.02233 288.0 288
  103.02979 20.0 20
  107.03568 20.0 20
  113.01834 89.0 89
  113.02552 182.0 182
  114.02737 20.0 20
  115.03519 17.0 17
  119.03519 533.0 532
  120.04108 18.0 18
  125.02277 102.0 102
  131.03146 45.0 45
  133.04112 17.0 17
  137.64995 20.0 20
  143.02759 18.0 18
  143.0374 67.0 67
  149.04742 20.0 20
  161.04512 382.0 382
  161.05243 86.0 86
  162.04955 61.0 61
  167.03253 25.0 25
  179.05501 1000.0 999
  203.0526 19.0 19
  221.06607 320.0 320
  222.06656 20.0 20
  222.07434 19.0 19
  232.71594 19.0 19
  245.06236 35.0 35
  264.06873 22.0 22
  282.09711 47.0 47
  323.09024 40.0 40
  323.10074 19.0 19
  350.5976 29.0 29
  459.36832 18.0 18
  469.63657 22.0 22
  517.90015 27.0 27
  562.2431 22.0 22
  621.40448 19.0 19
  621.44226 19.0 19
  621.46027 19.0 19
  622.42847 19.0 19
  622.46423 41.0 41
  623.44916 20.0 20
  663.45355 17.0 17
  685.56683 20.0 20
  765.46667 17.0 17
  765.49963 20.0 20
  767.51288 25.0 25
  783.32977 19.0 19
  783.47089 68.0 68
  783.50031 71.0 71
  783.52838 69.0 69
  784.48395 37.0 37
  784.55487 17.0 17
  785.48273 19.0 19
  833.03168 17.0 17
  927.51337 17.0 17
  945.49658 20.0 20
  945.53204 34.0 34
  945.57257 122.0 122
  946.56226 17.0 17
  946.59851 21.0 21
  947.56714 17.0 17
  953.79968 19.0 19
  1042.56543 18.0 18
  1107.55884 88.0 88
  1107.58752 271.0 271
  1107.63354 103.0 103
//