ACCESSION: MSBNK-RIKEN-PR308510
RECORD_TITLE: Ginsenoside Rb3; 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$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY SNPYJWZTTUVUIS-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 6.186333
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 1077.58509854783

PK$SPLASH: splash10-000b-3900000100-14fbbf20ba953a2f6997
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  54.78896 5.0 5
  59.01216 52.0 52
  59.01734 11.0 11
  67.02186 5.0 5
  69.03001 6.0 6
  71.01225 111.0 111
  71.05155 12.0 12
  71.08963 8.0 8
  72.99337 6.0 6
  73.02822 41.0 41
  85.02974 62.0 62
  85.03642 8.0 8
  87.56727 9.0 9
  89.02317 515.0 514
  90.01849 6.0 6
  90.02781 16.0 16
  91.02686 15.0 15
  93.8522 19.0 19
  97.02786 24.0 24
  98.03312 16.0 16
  99.00822 16.0 16
  101.02293 470.0 470
  101.66512 7.0 7
  102.02729 23.0 23
  102.98107 10.0 10
  103.02352 12.0 12
  110.94591 5.0 5
  110.96118 7.0 7
  113.02331 176.0 176
  114.02533 9.0 9
  115.03709 7.0 7
  117.01173 5.0 5
  119.03374 231.0 231
  119.8539 15.0 15
  120.04127 7.0 7
  125.02309 100.0 100
  126.02426 5.0 5
  127.02895 9.0 9
  127.04041 9.0 9
  129.01959 13.0 13
  131.03453 286.0 286
  132.03601 38.0 38
  133.03278 10.0 10
  135.0257 6.0 6
  143.02341 9.0 9
  143.03445 53.0 53
  143.04918 7.0 7
  144.03712 8.0 8
  145.04364 11.0 11
  146.19394 5.0 5
  149.04472 1000.0 999
  150.04341 42.0 42
  150.05615 20.0 20
  151.05864 5.0 5
  159.02548 50.0 50
  161.0441 194.0 194
  161.05971 14.0 14
  162.05069 14.0 14
  163.05467 5.0 5
  167.49571 7.0 7
  175.173 7.0 7
  179.05125 37.0 37
  180.06189 12.0 12
  189.8418 5.0 5
  191.05339 226.0 226
  191.06323 68.0 68
  192.06351 21.0 21
  221.05785 40.0 40
  221.06717 96.0 96
  222.06059 9.0 9
  222.07651 5.0 5
  233.06435 15.0 15
  233.07133 7.0 7
  245.87804 8.0 8
  250.06824 5.0 5
  251.07428 17.0 17
  251.08627 5.0 5
  262.56332 11.0 11
  291.06851 7.0 7
  293.06293 7.0 7
  293.09061 49.0 49
  294.08713 7.0 7
  295.08551 6.0 6
  295.10117 7.0 7
  313.26349 6.0 6
  361.69867 6.0 6
  371.26367 6.0 6
  426.73636 10.0 10
  454.82635 7.0 7
  459.3804 33.0 33
  459.40356 15.0 15
  459.43576 6.0 6
  460.37515 7.0 7
  460.39062 19.0 19
  461.15295 7.0 7
  473.04037 6.0 6
  479.66052 8.0 8
  499.56766 9.0 9
  502.98892 14.0 14
  513.40491 8.0 8
  533.42542 9.0 9
  537.35388 7.0 7
  552.40039 7.0 7
  576.5614 8.0 8
  603.42303 20.0 20
  604.43866 6.0 6
  621.43536 23.0 23
  621.45642 59.0 59
  622.42737 40.0 40
  622.45428 21.0 21
  622.48389 6.0 6
  623.43488 6.0 6
  624.65778 6.0 6
  626.90741 15.0 15
  681.11261 8.0 8
  712.29047 5.0 5
  765.40405 8.0 8
  765.45502 25.0 25
  765.4834 47.0 47
  766.48059 11.0 11
  766.50323 8.0 8
  766.96912 10.0 10
  773.03339 5.0 5
  783.47443 119.0 119
  783.50342 102.0 102
  784.49634 72.0 72
  784.91315 5.0 5
  785.46899 9.0 9
  785.51996 12.0 12
  789.02637 8.0 8
  824.492 5.0 5
  872.36151 6.0 6
  884.33582 7.0 7
  891.8855 6.0 6
  915.54541 20.0 20
  916.48956 5.0 5
  916.55713 7.0 7
  916.58893 6.0 6
  917.55664 5.0 5
  918.00494 9.0 9
  920.51514 8.0 8
  924.62665 6.0 6
  929.5304 7.0 7
  945.51294 55.0 55
  945.55072 58.0 58
  945.57788 15.0 15
  946.47925 6.0 6
  946.52075 83.0 83
  946.56329 21.0 21
  947.53998 7.0 7
  947.56622 14.0 14
  948.59027 15.0 15
  951.70905 5.0 5
  965.71631 10.0 10
  1016.03101 7.0 7
  1018.8822 7.0 7
  1035.01086 6.0 6
  1073.0033 6.0 6
  1075.56616 8.0 8
  1077.57239 135.0 135
  1077.59924 98.0 98
  1077.66626 17.0 17
//