ACCESSION: MSBNK-RIKEN-PR307813
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$SPLASH: splash10-000i-1700009330-87145eb4ea2dc1ed2c50
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  59.01209 10.0 10
  59.0155 7.0 7
  71.00861 12.0 12
  71.01279 17.0 17
  71.04993 5.0 5
  73.02568 7.0 7
  83.0127 5.0 5
  85.90201 5.0 5
  89.023 108.0 108
  89.03048 19.0 19
  98.03329 5.0 5
  101.02351 119.0 119
  107.02827 7.0 7
  113.02305 111.0 111
  119.03487 174.0 174
  120.04061 6.0 6
  121.03775 5.0 5
  124.49571 5.0 5
  125.02188 5.0 5
  129.01794 9.0 9
  131.03279 32.0 32
  133.0507 7.0 7
  143.02831 11.0 11
  143.03452 36.0 36
  143.04173 14.0 14
  149.0425 21.0 21
  159.0262 34.0 34
  161.04416 309.0 309
  161.83484 9.0 9
  162.04796 12.0 12
  162.05418 6.0 6
  163.04771 7.0 7
  179.05511 258.0 258
  180.06529 11.0 11
  242.61145 7.0 7
  273.0947 6.0 6
  291.75784 6.0 6
  357.67664 5.0 5
  394.37988 6.0 6
  394.93683 7.0 7
  395.70236 5.0 5
  445.03287 7.0 7
  475.32492 5.0 5
  475.37463 99.0 99
  476.37561 27.0 27
  477.39926 5.0 5
  485.52243 7.0 7
  532.26196 7.0 7
  584.17603 5.0 5
  590.04486 5.0 5
  619.41968 31.0 31
  620.4375 7.0 7
  621.43646 6.0 6
  628.60992 7.0 7
  637.26917 5.0 5
  637.43268 1000.0 999
  637.49683 6.0 6
  638.43896 267.0 267
  638.48242 7.0 7
  639.41785 13.0 13
  639.43658 21.0 21
  639.45184 11.0 11
  640.47412 5.0 5
  641.43402 6.0 6
  680.42499 6.0 6
  702.08917 7.0 7
  799.39417 5.0 5
  799.48334 594.0 593
  800.48016 232.0 232
  800.50812 74.0 74
  801.49048 91.0 91
  802.48242 18.0 18
  802.51947 8.0 8
  802.83759 5.0 5
  825.95892 5.0 5
  834.02045 6.0 6
  845.45831 17.0 17
  845.49622 108.0 108
//