MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR310399

Ginsenoside Rb2; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR310399
RECORD_TITLE: Ginsenoside Rb2; 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$NAME: Ginsenoside Rb2
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C53H90O22
CH$EXACT_MASS: 1079.281
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY NODILNFGTFIURN-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 POSITIVE
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 6.14
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1079.59965

PK$SPLASH: splash10-052b-0573904101-524366bfb4362b68401e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  99.08002 21.0 67
  127.03847 18.0 58
  128.11423 18.0 58
  133.04317 29.0 93
  133.04932 18.0 58
  145.05046 54.0 173
  147.07364 20.0 64
  149.12921 20.0 64
  156.08507 18.0 58
  163.0618 97.0 311
  181.06833 22.0 70
  182.10318 21.0 67
  189.18137 21.0 67
  199.07022 27.0 86
  203.1658 17.0 54
  203.17809 18.0 58
  241.07413 26.0 83
  257.21469 17.0 54
  257.22763 20.0 64
  259.06863 17.0 54
  261.2193 24.0 77
  277.08139 17.0 54
  277.10892 19.0 61
  289.08975 25.0 80
  295.10132 312.0 999
  296.10425 22.0 70
  311.27567 21.0 67
  313.10883 36.0 115
  321.38312 20.0 64
  324.82993 17.0 54
  325.10504 38.0 122
  345.75421 23.0 74
  351.2937 21.0 67
  369.22818 21.0 67
  394.6839 19.0 61
  407.37784 121.0 387
  409.38037 17.0 54
  425.37442 19.0 61
  426.37711 29.0 93
  426.39001 95.0 304
  427.38605 20.0 64
  436.37885 30.0 96
  443.35345 22.0 70
  443.39578 21.0 67
  444.37537 17.0 54
  457.15292 106.0 339
  458.15881 60.0 192
  459.1759 20.0 64
  476.16385 17.0 54
  495.62598 22.0 70
  503.68613 20.0 64
  605.44348 23.0 74
  607.21295 26.0 83
  619.19403 39.0 125
  619.22748 44.0 141
  620.19916 18.0 58
  621.22375 23.0 74
  637.21808 63.0 202
  637.23932 24.0 77
  640.23419 29.0 93
  654.76105 20.0 64
  756.50671 57.0 183
  767.47406 36.0 115
  768.49536 18.0 58
  769.49579 17.0 54
  863.53595 25.0 80
  899.53143 36.0 115
  901.57129 24.0 77
  917.54602 17.0 54
  918.58136 19.0 61
  975.2348 17.0 54
  1061.6355 20.0 64
  1079.60303 23.0 74
//

Imprint Feedback
system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo