ACCESSION: MSBNK-RIKEN-PR308492
RECORD_TITLE: Ginsenoside Rb3; 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$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY SNPYJWZTTUVUIS-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 6.186333
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 1123.59057785183

PK$SPLASH: splash10-00fr-9700000000-23fd7bb7412ecc0c30db
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  205.18744 6.0 6
  524.98065 7.0 7
  544.867 11.0 11
  632.87061 7.0 7
  676.38489 6.0 6
  676.74188 6.0 6
  739.14142 8.0 8
  965.78009 8.0 8
  999.38666 6.0 6
  1077.58105 584.0 583
  1078.08289 82.0 82
  1078.11353 20.0 20
  1078.51123 19.0 19
  1078.56873 190.0 190
  1078.59729 193.0 193
  1078.65918 6.0 6
  1079.10144 42.0 42
  1079.56592 36.0 36
  1079.61389 42.0 42
  1079.98364 6.0 6
  1080.11365 9.0 9
  1080.59644 48.0 48
  1080.93274 9.0 9
  1081.00049 8.0 8
  1081.94666 7.0 7
  1086.51794 10.0 10
  1100.59241 15.0 15
  1101.04785 6.0 6
  1101.08545 9.0 9
  1101.38184 24.0 24
  1101.55798 11.0 11
  1101.61194 9.0 9
  1102.08606 7.0 7
  1104.50256 6.0 6
  1116.12891 6.0 6
  1123.58984 1000.0 999
//