ACCESSION: MSBNK-RIKEN-PR307543
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1123.59057785183

PK$SPLASH: splash10-004m-6900001202-030da71230a0e1f6a249
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  59.01484 39.0 39
  77.02209 30.0 30
  83.00907 27.0 27
  85.02667 50.0 50
  89.02369 533.0 532
  101.01963 99.0 99
  101.025 331.0 331
  102.02028 27.0 27
  102.02851 46.0 46
  113.022 129.0 129
  113.02821 113.0 113
  114.02878 63.0 63
  119.03455 126.0 126
  125.02258 56.0 56
  126.03202 29.0 29
  131.03114 59.0 59
  131.03665 178.0 178
  143.0331 82.0 82
  145.32854 29.0 29
  148.00752 40.0 40
  149.04356 744.0 743
  161.04756 279.0 279
  163.04031 30.0 30
  179.05005 87.0 87
  189.03325 50.0 50
  191.05591 712.0 711
  192.06238 97.0 97
  221.06076 146.0 146
  251.08263 99.0 99
  281.08969 26.0 26
  287.47101 32.0 32
  293.09583 60.0 60
  311.10428 34.0 34
  321.08792 32.0 32
  344.64084 43.0 43
  459.36652 26.0 26
  459.39517 26.0 26
  562.25397 30.0 30
  603.43304 60.0 60
  604.43079 40.0 40
  621.43927 256.0 256
  622.43488 29.0 29
  622.45764 54.0 54
  622.81543 26.0 26
  630.53613 30.0 30
  666.47333 29.0 29
  765.46271 74.0 74
  765.48474 46.0 46
  765.53143 99.0 99
  766.14331 26.0 26
  766.49652 27.0 27
  783.49518 421.0 421
  784.48846 138.0 138
  785.48846 82.0 82
  785.52026 30.0 30
  915.47327 30.0 30
  915.55853 54.0 54
  945.53198 434.0 434
  945.59027 29.0 29
  946.53015 143.0 143
  946.56055 29.0 29
  947.53851 39.0 39
  1077.57996 1000.0 999
  1077.6582 29.0 29
  1078.5929 330.0 330
  1079.55432 64.0 64
  1079.59973 119.0 119
  1080.57141 29.0 29
  1081.604 26.0 26
//