ACCESSION: MSBNK-RIKEN-PR307852
RECORD_TITLE: Ginsenoside-Rg1; 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$NAME: Ginsenoside-Rg1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₂O₁₄
CH$EXACT_MASS: 801.024
CH$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY YURJSTAIMNSZAE-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 4.79915
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 845.490409804

PK$SPLASH: splash10-000j-1700009420-2a8d9b9d62deb57e633e
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  59.01023 6.0 6
  71.01215 39.0 39
  73.02744 14.0 14
  83.01047 6.0 6
  87.47713 6.0 6
  89.02235 100.0 100
  96.23083 5.0 5
  101.02248 101.0 101
  102.02828 16.0 16
  103.02525 7.0 7
  113.0231 89.0 89
  114.02596 15.0 15
  119.03346 142.0 142
  119.04588 8.0 8
  125.23464 6.0 6
  131.03242 19.0 19
  143.0334 88.0 88
  149.04105 16.0 16
  150.04868 5.0 5
  159.0314 10.0 10
  161.04465 380.0 380
  162.04424 16.0 16
  162.05074 8.0 8
  170.01756 5.0 5
  179.05452 234.0 234
  180.05252 9.0 9
  180.06117 11.0 11
  344.06113 5.0 5
  359.04181 8.0 8
  373.5173 6.0 6
  468.65836 5.0 5
  471.80502 6.0 6
  475.35086 11.0 11
  475.37643 75.0 75
  475.39703 15.0 15
  476.38672 14.0 14
  490.59293 6.0 6
  544.37439 5.0 5
  585.05469 7.0 7
  619.42719 20.0 20
  620.4375 22.0 22
  637.43335 1000.0 999
  638.4339 256.0 256
  638.45129 68.0 68
  639.41711 16.0 16
  639.44373 46.0 46
  639.46753 22.0 22
  641.45337 5.0 5
  709.5343 7.0 7
  799.32141 16.0 16
  799.48413 673.0 672
  800.42712 5.0 5
  800.49091 233.0 233
  801.49292 64.0 64
  802.51923 12.0 12
  803.50934 6.0 6
  845.45984 21.0 21
  845.48859 118.0 118
  845.52972 21.0 21
//