ACCESSION: MSBNK-RIKEN-PR307601
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1107.59566254783

PK$SPLASH: splash10-0mmr-1910000000-8711dd90c8d869577525
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  59.0113 63.0 63
  71.01324 123.0 123
  71.01874 31.0 31
  73.02258 20.0 20
  73.03174 21.0 21
  85.02319 23.0 23
  85.02874 22.0 22
  89.0237 503.0 502
  101.02289 652.0 651
  113.01676 22.0 22
  113.02523 234.0 234
  119.03457 567.0 566
  121.03947 58.0 58
  125.02348 42.0 42
  131.02722 20.0 20
  131.0351 119.0 119
  143.03284 175.0 175
  144.02859 20.0 20
  149.04584 59.0 59
  159.03387 30.0 30
  161.03966 127.0 127
  161.04587 336.0 336
  179.05408 1000.0 999
  180.05861 24.0 24
  188.88171 24.0 24
  221.05835 151.0 151
  221.06705 311.0 311
  223.05832 20.0 20
  241.11354 21.0 21
  263.05399 22.0 22
  263.07544 68.0 68
  282.08496 20.0 20
  323.09985 64.0 64
  323.11429 20.0 20
  451.57077 20.0 20
  459.36963 45.0 45
  459.39169 23.0 23
  463.33377 23.0 23
  515.3399 22.0 22
  536.7998 22.0 22
  621.4234 72.0 72
  621.45044 64.0 64
  621.48193 21.0 21
  622.44189 96.0 96
  623.46033 30.0 30
  750.9483 30.0 30
  765.47327 20.0 20
  783.48254 122.0 122
  783.51782 20.0 20
  784.45178 26.0 26
  784.50433 20.0 20
  785.49438 23.0 23
  785.56323 20.0 20
  792.26044 20.0 20
  891.8739 20.0 20
  930.51489 23.0 23
  945.50488 46.0 46
  945.54883 73.0 73
  945.58929 25.0 25
  946.50739 46.0 46
  947.28406 20.0 20
  947.55054 39.0 39
  949.15295 21.0 21
  950.51031 25.0 25
  954.3161 22.0 22
  970.83185 22.0 22
  1107.59424 526.0 525
  1107.68738 21.0 21
//