ACCESSION: MSBNK-RIKEN-PR307840
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 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 6.159667
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 1077.58509854783

PK$SPLASH: splash10-0002-3900000000-a77d0ca29016aaec4887
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  59.00964 36.0 36
  71.01067 115.0 115
  73.02525 33.0 33
  75.0056 24.0 24
  84.71281 16.0 16
  85.02885 17.0 17
  87.00755 16.0 16
  89.02366 497.0 497
  93.27229 20.0 20
  99.04733 20.0 20
  101.02415 267.0 267
  101.0322 15.0 15
  101.64397 15.0 15
  103.03355 15.0 15
  103.04083 15.0 15
  113.02489 139.0 139
  114.02463 20.0 20
  119.03455 98.0 98
  125.0214 15.0 15
  125.02751 26.0 26
  131.03351 337.0 337
  143.0322 81.0 81
  149.04411 1000.0 999
  149.45442 15.0 15
  150.04782 71.0 71
  159.02864 15.0 15
  159.61212 17.0 17
  161.04663 44.0 44
  162.0529 17.0 17
  179.04662 16.0 16
  179.05341 45.0 45
  187.06058 18.0 18
  191.05051 79.0 79
  191.05862 113.0 113
  191.0723 15.0 15
  215.06143 15.0 15
  221.06082 18.0 18
  221.07181 33.0 33
  233.06735 43.0 43
  233.07922 15.0 15
  251.08403 16.0 16
  282.08939 21.0 21
  293.09247 15.0 15
  323.36606 20.0 20
  459.38443 33.0 33
  460.37207 16.0 16
  461.06665 17.0 17
  568.8598 15.0 15
  603.44165 15.0 15
  621.41241 20.0 20
  621.43793 16.0 16
  622.4444 18.0 18
  623.4281 17.0 17
  743.42767 15.0 15
  765.42963 17.0 17
  765.47522 37.0 37
  783.46527 17.0 17
  783.49304 32.0 32
  784.45618 15.0 15
  784.49054 52.0 52
  787.92346 17.0 17
  790.04968 18.0 18
  841.85529 16.0 16
  915.52771 19.0 19
  916.56836 20.0 20
  945.50708 18.0 18
  945.5368 31.0 31
  945.58667 35.0 35
  1063.99023 16.0 16
  1077.58936 191.0 191
//