ACCESSION: MSBNK-RIKEN-PR307856
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$SPLASH: splash10-0ufs-4900300030-334e28f20251ad6bda87
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.00346 20.0 20
  59.00928 25.0 25
  59.01323 45.0 45
  71.01158 190.0 190
  71.01587 74.0 74
  74.0336 35.0 35
  83.01014 53.0 53
  85.02991 25.0 25
  89.01762 48.0 48
  89.02457 385.0 385
  93.85668 20.0 20
  95.01277 68.0 68
  95.0164 28.0 28
  99.00916 71.0 71
  101.02363 1000.0 999
  102.02515 21.0 21
  113.02307 334.0 334
  113.028 99.0 99
  114.02284 18.0 18
  114.02908 75.0 75
  119.03469 114.0 114
  129.00998 21.0 21
  131.03952 34.0 34
  143.03825 24.0 24
  149.04607 44.0 44
  159.02293 40.0 40
  159.03337 111.0 111
  161.0419 125.0 125
  286.00394 27.0 27
  391.24738 27.0 27
  391.28918 61.0 61
  459.37106 21.0 21
  475.37689 504.0 503
  475.41086 20.0 20
  476.35706 28.0 28
  476.38397 233.0 233
  477.39621 40.0 40
  545.38953 22.0 22
  553.32208 25.0 25
  553.34607 20.0 20
  576.40778 22.0 22
  637.43182 20.0 20
  638.44165 48.0 48
  638.48102 22.0 22
  693.16382 26.0 26
  737.63495 22.0 22
  799.4718 27.0 27
  836.43384 20.0 20
  837.46265 22.0 22
  845.49548 743.0 742
//