ACCESSION: MSBNK-RIKEN-PR307565
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$SPLASH: splash10-000f-3900000000-98201a6ba09944dc9785
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  71.0128 174.0 174
  85.02821 34.0 34
  89.0242 872.0 871
  90.02361 40.0 40
  101.02258 400.0 400
  102.0217 40.0 40
  102.02684 36.0 36
  113.02061 209.0 209
  113.02666 63.0 63
  119.03625 34.0 34
  125.02166 117.0 117
  125.03265 38.0 38
  131.03705 228.0 228
  133.03603 40.0 40
  143.02165 63.0 63
  143.03569 34.0 34
  143.04372 38.0 38
  149.04391 418.0 418
  152.23495 34.0 34
  161.04109 199.0 199
  161.0471 63.0 63
  191.05298 1000.0 999
  192.06046 34.0 34
  203.05325 34.0 34
  221.06813 36.0 36
  221.0824 40.0 40
  251.06757 73.0 73
  251.09123 52.0 52
  300.46259 40.0 40
  366.97644 38.0 38
  432.83463 38.0 38
  442.4436 57.0 57
  459.39087 57.0 57
  496.85828 44.0 44
  531.8335 44.0 44
  621.4325 178.0 178
  621.46991 34.0 34
  622.4212 36.0 36
  765.46417 71.0 71
  783.44812 34.0 34
  783.48969 38.0 38
  783.51276 38.0 38
  784.50562 38.0 38
  915.78265 84.0 84
  945.48944 48.0 48
  945.53326 80.0 80
  945.57544 44.0 44
  946.72986 36.0 36
  947.55023 38.0 38
  1077.5448 34.0 34
  1077.58105 159.0 159
//