MassBank MassBank Search Contents Download

MassBank Record: PR307833

Ginsenoside-Rg1; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307833
RECORD_TITLE: Ginsenoside-Rg1; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-000i-1600009430-39c7d8080446c6607e0d
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  59.01411 13.0 13
  71.01092 19.0 19
  71.01819 21.0 21
  71.05075 5.0 5
  81.04051 7.0 7
  85.02836 11.0 11
  89.02355 161.0 161
  97.0281 19.0 19
  101.02303 162.0 162
  107.03289 5.0 5
  107.03733 6.0 6
  113.01896 24.0 24
  113.02639 39.0 39
  114.02547 11.0 11
  115.03683 6.0 6
  119.03024 30.0 30
  119.03665 82.0 82
  131.03371 8.0 8
  131.04115 7.0 7
  143.03366 42.0 42
  144.04028 11.0 11
  149.04422 15.0 15
  151.64365 5.0 5
  159.02928 42.0 42
  160.03217 13.0 13
  161.04376 351.0 351
  162.04712 33.0 33
  179.05397 239.0 239
  180.05908 19.0 19
  359.53336 6.0 6
  465.5592 5.0 5
  475.37851 108.0 108
  476.37366 26.0 26
  493.40097 5.0 5
  498.9176 9.0 9
  555.81909 5.0 5
  556.65369 7.0 7
  620.41077 5.0 5
  621.46234 5.0 5
  637.37732 5.0 5
  637.43201 1000.0 999
  637.49628 5.0 5
  637.5791 5.0 5
  638.41833 116.0 116
  638.43976 239.0 239
  638.8996 6.0 6
  639.36993 5.0 5
  639.42932 20.0 20
  639.4455 36.0 36
  639.55762 7.0 7
  639.85156 9.0 9
  640.42792 10.0 10
  641.58405 7.0 7
  799.48431 750.0 749
  800.48566 266.0 266
  801.495 73.0 73
  801.52765 16.0 16
  802.45135 6.0 6
  802.51007 8.0 8
  802.77692 5.0 5
  803.52228 5.0 5
  810.86938 7.0 7
  825.92285 5.0 5
  826.45966 7.0 7
  845.48712 108.0 108
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze