ACCESSION: MSBNK-RIKEN-PR307542
RECORD_TITLE: Ginsenoside Rc; 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$NAME: Ginsenoside Rc
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY JDCPEKQWFDWQLI-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 6.011
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$SPLASH: splash10-01ot-2900001101-563da6b905edfcec1ee3
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  59.01376 86.0 86
  71.01136 208.0 208
  73.02772 42.0 42
  73.03301 53.0 53
  85.01789 42.0 42
  85.02819 38.0 38
  85.03287 80.0 80
  87.01256 42.0 42
  89.02287 366.0 366
  90.02421 44.0 44
  99.00986 90.0 90
  101.02042 206.0 206
  101.03214 44.0 44
  102.02341 42.0 42
  107.03777 40.0 40
  113.02272 294.0 294
  113.03193 53.0 53
  119.03272 90.0 90
  119.04204 44.0 44
  131.03194 294.0 294
  132.03262 46.0 46
  134.04959 38.0 38
  143.03175 38.0 38
  147.10829 42.0 42
  149.04469 1000.0 999
  159.0218 46.0 46
  159.03215 44.0 44
  161.04376 496.0 496
  179.06096 80.0 80
  191.05112 412.0 412
  191.07526 38.0 38
  193.05818 38.0 38
  221.06609 84.0 84
  292.95032 38.0 38
  297.34009 38.0 38
  378.05573 63.0 63
  459.38022 126.0 126
  459.41165 40.0 40
  460.41241 38.0 38
  539.71307 40.0 40
  591.70074 38.0 38
  604.41833 76.0 76
  605.39825 40.0 40
  621.3949 38.0 38
  621.4176 44.0 44
  621.44299 38.0 38
  622.45093 78.0 78
  623.42657 42.0 42
  670.82306 55.0 55
  765.48315 88.0 88
  765.51007 40.0 40
  783.45441 42.0 42
  783.50751 82.0 82
  784.46796 53.0 53
  784.49713 38.0 38
  785.47272 38.0 38
  922.35999 46.0 46
  945.53387 80.0 80
  945.55536 210.0 210
  946.55194 78.0 78
  947.55011 118.0 118
  1077.62744 42.0 42
//