ACCESSION: MSBNK-RIKEN-PR308679
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: Annotation level-1

CH$NAME: Ginsenoside-Rg1
CH$COMPOUND_CLASS: Triterpenoids
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.8
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 845.49041

PK$SPLASH: splash10-0002-0100001190-d395241356a215fec930
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  59.01838 28.0 2
  72.01249 40.0 4
  73.02911 50.0 4
  89.02377 259.0 23
  90.43301 18.0 2
  91.02905 21.0 2
  98.29884 20.0 2
  101.02412 166.0 15
  113.02497 92.0 8
  119.03365 233.0 20
  120.03738 31.0 3
  131.03548 22.0 2
  143.03036 72.0 6
  149.04163 100.0 9
  156.35779 25.0 2
  159.02325 32.0 3
  159.03214 37.0 3
  161.04456 465.0 41
  171.9843 24.0 2
  179.05304 236.0 21
  180.06201 29.0 3
  185.21945 19.0 2
  223.85107 26.0 2
  265.69366 18.0 2
  281.47308 19.0 2
  303.0405 28.0 2
  347.47006 20.0 2
  354.63638 27.0 2
  376.33496 21.0 2
  385.42245 22.0 2
  405.59174 20.0 2
  431.10666 18.0 2
  436.91452 21.0 2
  445.68735 23.0 2
  446.79303 20.0 2
  474.68201 21.0 2
  475.37985 233.0 20
  475.40738 21.0 2
  476.37405 25.0 2
  476.38858 78.0 7
  476.40936 19.0 2
  488.4704 33.0 3
  511.80048 22.0 2
  518.75391 20.0 2
  564.09741 28.0 2
  594.95905 20.0 2
  617.32849 20.0 2
  619.43915 39.0 3
  626.21124 34.0 3
  636.49054 18.0 2
  637.3736 24.0 2
  637.41815 412.0 36
  637.43268 834.0 73
  637.46552 49.0 4
  637.97992 18.0 2
  638.40845 31.0 3
  638.43762 380.0 33
  638.50397 20.0 2
  639.4267 18.0 2
  639.4447 23.0 2
  653.78796 25.0 2
  683.8103 21.0 2
  799.48328 2026.0 177
  799.66693 20.0 2
  800.48303 917.0 80
  801.44165 18.0 2
  801.48529 145.0 13
  801.5069 66.0 6
  825.94794 30.0 3
  827.44977 28.0 2
  844.73425 18.0 2
  845.48828 11410.0 999
  845.59338 19.0 2
//