ACCESSION: MSBNK-RIKEN-PR310397
RECORD_TITLE: Ginsenoside Rg5; 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: Annotation level-1

CH$NAME: Ginsenoside Rg5
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3
CH$LINK: INCHIKEY NJUXRKMKOFXMRX-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 9.63
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 767.494

PK$SPLASH: splash10-00or-0541910200-f9bc3a1b80f23616fc9c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  121.09949 16.0 103
  127.10715 58.0 374
  145.04794 21.0 135
  147.11818 20.0 129
  149.12624 34.0 219
  163.0629 41.0 264
  179.14822 16.0 103
  189.15097 38.0 245
  189.1669 17.0 110
  189.17522 17.0 110
  191.18515 18.0 116
  204.19044 16.0 103
  208.15993 21.0 135
  217.16296 17.0 110
  217.18103 16.0 103
  241.19646 18.0 116
  245.23094 23.0 148
  262.22421 25.0 161
  271.70779 20.0 129
  272.25641 16.0 103
  289.08194 20.0 129
  295.24664 23.0 148
  349.23682 29.0 187
  369.3327 34.0 219
  370.23352 17.0 110
  407.3511 34.0 219
  407.36636 112.0 722
  408.36914 33.0 213
  409.38538 20.0 129
  425.38 155.0 999
  425.40646 17.0 110
  426.38181 53.0 342
  443.39539 16.0 103
  459.32965 18.0 116
  486.3306 16.0 103
  502.37231 16.0 103
  521.37177 16.0 103
  551.39325 18.0 116
  569.41699 16.0 103
  588.44312 34.0 219
  605.46503 17.0 110
  606.47247 17.0 110
  767.43982 19.0 122
  767.48053 75.0 483
  767.51044 58.0 374
//