ACCESSION: MSBNK-RIKEN-PR307619
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1153.60114185183

PK$SPLASH: splash10-0a4i-0900000100-b62ad040b618adf7777f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  73.0304 41.0 41
  89.02142 128.0 128
  89.02686 152.0 152
  99.00613 39.0 39
  101.02406 285.0 285
  113.02374 98.0 98
  114.02509 39.0 39
  119.03107 207.0 207
  119.0362 167.0 167
  131.03645 50.0 50
  141.01849 54.0 54
  143.02759 83.0 83
  143.03673 39.0 39
  144.0361 46.0 46
  149.04855 57.0 57
  150.05173 54.0 54
  159.03247 61.0 61
  161.04814 43.0 43
  179.05627 698.0 697
  221.06572 159.0 159
  281.07358 57.0 57
  323.08725 157.0 157
  323.09708 89.0 89
  323.11407 50.0 50
  518.74542 76.0 76
  518.78284 48.0 48
  602.77917 61.0 61
  621.43408 43.0 43
  621.46521 48.0 48
  664.48639 50.0 50
  705.84216 43.0 43
  765.48944 39.0 39
  783.45337 130.0 130
  783.49182 180.0 180
  784.46912 46.0 46
  784.49695 96.0 96
  945.5282 196.0 196
  947.53162 41.0 41
  949.90045 43.0 43
  1051.12134 39.0 39
  1083.54395 41.0 41
  1107.59766 1000.0 999
  1108.60388 793.0 792
  1108.6875 39.0 39
  1108.85999 43.0 43
  1109.58789 211.0 211
  1109.62244 80.0 80
//