ACCESSION: MSBNK-RIKEN-PR307841
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: registered in RIKEN PlaSMA

CH$NAME: Ginsenoside Rb2
CH$COMPOUND_CLASS: Triterpene saponins
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 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 6.159667
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 1123.59057785183

PK$SPLASH: splash10-002b-6900000101-ae390901032161f29ea6
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  59.01313 18.0 18
  71.01382 124.0 124
  83.01337 27.0 27
  87.00687 15.0 15
  89.02148 154.0 154
  89.02811 75.0 75
  97.46117 18.0 18
  101.02225 187.0 187
  101.03207 19.0 19
  102.03112 15.0 15
  107.03407 17.0 17
  113.0229 79.0 79
  119.0327 69.0 69
  119.03836 40.0 40
  125.02152 88.0 88
  131.0343 155.0 155
  143.03371 37.0 37
  149.04333 1000.0 999
  150.04779 66.0 66
  151.05293 14.0 14
  159.02266 14.0 14
  161.04373 67.0 67
  163.05687 15.0 15
  173.04628 14.0 14
  178.28023 22.0 22
  179.05724 34.0 34
  191.05652 132.0 132
  192.06288 14.0 14
  221.06599 59.0 59
  224.74998 15.0 15
  250.06483 14.0 14
  251.08072 15.0 15
  293.07285 16.0 16
  293.08997 44.0 44
  294.08472 21.0 21
  311.08969 15.0 15
  488.73923 15.0 15
  540.021 18.0 18
  621.43927 14.0 14
  622.41467 16.0 16
  622.43915 16.0 16
  682.87592 14.0 14
  731.91937 14.0 14
  765.46252 18.0 18
  765.51086 37.0 37
  766.21356 16.0 16
  766.47443 29.0 29
  766.51312 15.0 15
  767.48248 18.0 18
  783.48175 79.0 79
  783.50763 82.0 82
  784.47968 31.0 31
  812.92804 14.0 14
  886.01361 15.0 15
  915.53864 14.0 14
  916.55334 15.0 15
  916.57581 17.0 17
  945.51025 15.0 15
  945.53729 66.0 66
  945.58337 50.0 50
  946.42657 17.0 17
  946.48999 18.0 18
  946.53271 43.0 43
  946.58521 31.0 31
  946.78174 14.0 14
  947.53021 22.0 22
  947.56946 30.0 30
  949.52814 14.0 14
  996.8244 14.0 14
  1023.68274 18.0 18
  1077.54016 83.0 83
  1077.58484 572.0 571
  1077.64368 79.0 79
  1078.58984 250.0 250
  1078.63257 31.0 31
  1079.57654 62.0 62
  1079.61108 45.0 45
  1079.65015 16.0 16
  1079.92493 14.0 14
//