ACCESSION: MSBNK-RIKEN-PR307821
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1123.59057785183

PK$SPLASH: splash10-002b-8910000301-e8c27f566f833dc7e6c8
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  59.01333 43.0 43
  71.01183 116.0 116
  73.01881 19.0 19
  85.02928 15.0 15
  88.99392 23.0 23
  89.02312 343.0 343
  90.02715 17.0 17
  101.02208 185.0 185
  113.02299 48.0 48
  119.03399 88.0 88
  125.02303 17.0 17
  126.03063 17.0 17
  131.03401 149.0 149
  132.03809 16.0 16
  149.04341 1000.0 999
  150.05017 16.0 16
  151.04532 21.0 21
  161.03709 36.0 36
  161.04626 44.0 44
  162.04916 17.0 17
  179.05991 17.0 17
  191.05209 198.0 198
  191.065 51.0 51
  192.05428 31.0 31
  221.06224 84.0 84
  235.06534 17.0 17
  248.12932 28.0 28
  251.08301 25.0 25
  285.29132 23.0 23
  293.08475 157.0 157
  294.10132 15.0 15
  295.08838 17.0 17
  305.04654 24.0 24
  444.36832 17.0 17
  459.34879 17.0 17
  459.38718 15.0 15
  499.51892 24.0 24
  509.4118 22.0 22
  581.99994 19.0 19
  621.42456 36.0 36
  622.4306 23.0 23
  622.46716 19.0 19
  623.42792 37.0 37
  623.4668 20.0 20
  676.71246 15.0 15
  702.42133 18.0 18
  733.20465 20.0 20
  735.25317 17.0 17
  765.45984 55.0 55
  765.49469 40.0 40
  766.46686 22.0 22
  766.52222 15.0 15
  767.46539 16.0 16
  782.98376 31.0 31
  783.47058 31.0 31
  783.49872 185.0 185
  784.48511 56.0 56
  784.51477 19.0 19
  785.49628 71.0 71
  785.51294 32.0 32
  786.50134 16.0 16
  791.61066 18.0 18
  915.54474 42.0 42
  915.59857 21.0 21
  915.93695 16.0 16
  916.49677 15.0 15
  917.54785 15.0 15
  945.51892 47.0 47
  945.55695 112.0 112
  946.54089 54.0 54
  947.48431 15.0 15
  947.54694 15.0 15
  948.52039 18.0 18
  1044.33008 17.0 17
  1077.59155 539.0 538
  1077.64893 49.0 49
  1078.55823 159.0 159
  1078.60449 281.0 281
  1078.65625 40.0 40
  1079.55981 56.0 56
  1079.59009 62.0 62
  1080.63806 20.0 20
  1094.09473 15.0 15
//