ACCESSION: MSBNK-RIKEN-PR307635
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$SPLASH: splash10-004i-1910000001-96b8c7193aed6e9ded19
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  59.01315 84.0 84
  71.01298 166.0 166
  87.00787 48.0 48
  89.02274 437.0 437
  91.0256 18.0 18
  95.01118 18.0 18
  97.0276 25.0 25
  99.0412 22.0 22
  101.02232 443.0 443
  101.0274 146.0 146
  101.03842 23.0 23
  102.02765 21.0 21
  104.26605 26.0 26
  107.02996 19.0 19
  107.03722 55.0 55
  113.02518 133.0 133
  119.03393 325.0 325
  120.03529 23.0 23
  120.04106 18.0 18
  125.02509 81.0 81
  129.01743 21.0 21
  131.03386 127.0 127
  131.03886 50.0 50
  143.03406 289.0 289
  146.0537 24.0 24
  149.04277 23.0 23
  159.02782 40.0 40
  161.04366 453.0 453
  161.84033 22.0 22
  179.03812 23.0 23
  179.05467 1000.0 999
  180.05663 57.0 57
  193.83484 20.0 20
  197.66202 21.0 21
  203.05505 25.0 25
  221.06674 315.0 315
  245.06848 20.0 20
  263.07077 21.0 21
  263.08017 24.0 24
  264.06839 19.0 19
  264.08154 39.0 39
  281.08774 27.0 27
  323.08728 53.0 53
  324.09229 39.0 39
  325.11142 18.0 18
  331.33615 18.0 18
  341.09863 20.0 20
  363.21774 19.0 19
  397.06961 18.0 18
  459.37064 19.0 19
  459.40454 18.0 18
  474.73975 23.0 23
  519.02887 27.0 27
  533.01941 18.0 18
  533.18951 18.0 18
  551.34564 33.0 33
  554.18481 18.0 18
  559.37915 20.0 20
  593.0368 31.0 31
  621.41272 39.0 39
  621.44885 90.0 90
  622.42773 50.0 50
  622.45795 18.0 18
  626.22498 18.0 18
  672.94366 32.0 32
  711.27893 20.0 20
  765.49036 18.0 18
  766.45374 18.0 18
  774.98529 21.0 21
  783.39624 21.0 21
  783.46289 152.0 152
  783.50079 64.0 64
  783.53882 46.0 46
  784.47711 63.0 63
  886.00891 18.0 18
  945.47974 18.0 18
  945.53467 124.0 124
  945.56689 99.0 99
  946.51666 18.0 18
  946.54755 63.0 63
  946.58386 49.0 49
  947.56299 18.0 18
  948.50183 23.0 23
  950.578 21.0 21
  955.00177 18.0 18
  1107.50732 18.0 18
  1107.56055 61.0 61
  1107.58716 208.0 208
  1107.62158 224.0 224
//