ACCESSION: MSBNK-RIKEN-PR307820
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$SPLASH: splash10-0012-4900000100-572fc572bf1041cf6ce5
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  59.01283 136.0 136
  71.01412 128.0 128
  73.02946 24.0 24
  77.02204 20.0 20
  81.03352 26.0 26
  89.01917 141.0 141
  89.02551 375.0 375
  90.02741 23.0 23
  95.01591 23.0 23
  101.02317 138.0 138
  102.02856 20.0 20
  111.00575 50.0 50
  113.02119 78.0 78
  113.03039 35.0 35
  114.01907 21.0 21
  115.04076 21.0 21
  119.02895 59.0 59
  119.03803 56.0 56
  125.02464 118.0 118
  125.03249 26.0 26
  129.0231 20.0 20
  131.03503 328.0 328
  131.65744 20.0 20
  139.03935 29.0 29
  143.02835 27.0 27
  149.04437 1000.0 999
  150.05424 53.0 53
  159.02776 28.0 28
  161.0443 158.0 158
  162.05086 42.0 42
  179.04712 20.0 20
  179.05721 47.0 47
  191.05379 324.0 324
  221.05566 21.0 21
  224.16237 32.0 32
  233.06601 23.0 23
  293.04242 21.0 21
  293.09036 20.0 20
  293.09924 20.0 20
  294.08521 25.0 25
  345.48227 23.0 23
  396.5834 25.0 25
  459.3938 24.0 24
  461.38242 20.0 20
  604.42084 20.0 20
  621.43042 111.0 111
  622.43402 21.0 21
  622.45807 20.0 20
  623.46387 27.0 27
  765.45959 44.0 44
  765.48016 45.0 45
  766.47192 96.0 96
  766.50653 20.0 20
  767.5011 20.0 20
  767.52167 23.0 23
  783.45209 24.0 24
  783.48785 208.0 208
  784.466 23.0 23
  784.50171 20.0 20
  785.89825 34.0 34
  786.49194 25.0 25
  915.52802 50.0 50
  945.55945 72.0 72
  945.62054 26.0 26
  946.16846 21.0 21
  946.54657 23.0 23
  947.54883 24.0 24
  956.37781 49.0 49
  1072.70691 21.0 21
  1077.28235 25.0 25
  1077.54504 53.0 53
  1077.59973 249.0 249
  1077.69043 26.0 26
//