ACCESSION: MSBNK-RIKEN-PR310400
RECORD_TITLE: Ginsenoside Rb1; 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$NAME: Ginsenoside Rb1
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₅₄H₉₂O₂₃
CH$EXACT_MASS: 1109.307
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-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 5.88
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 1109.61022

PK$SPLASH: splash10-004i-0229602201-9b433e405f22b92e4e17
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  145.04819 39.0 60
  163.05278 37.0 57
  163.06422 17.0 26
  164.06152 19.0 29
  165.05887 17.0 26
  187.99083 25.0 39
  189.17299 18.0 28
  207.17032 20.0 31
  215.17102 35.0 54
  219.22534 19.0 29
  223.08073 20.0 31
  227.18596 17.0 26
  248.20483 21.0 33
  271.07999 22.0 34
  285.13394 31.0 48
  289.09775 20.0 31
  289.11389 18.0 28
  325.05927 22.0 34
  325.108 645.0 999
  326.11118 105.0 163
  326.1232 107.0 166
  344.11093 36.0 56
  379.24429 22.0 34
  407.37302 37.0 57
  408.37195 22.0 34
  425.35748 17.0 26
  425.37363 35.0 54
  425.39142 39.0 60
  426.36752 40.0 62
  426.38156 25.0 39
  429.3924 23.0 36
  443.41855 23.0 36
  444.38376 36.0 56
  451.14746 22.0 34
  452.35657 22.0 34
  481.11044 17.0 26
  487.06711 24.0 37
  487.11905 20.0 31
  487.14697 117.0 181
  487.16983 99.0 153
  488.15897 45.0 70
  488.17838 44.0 68
  499.99512 20.0 31
  515.33673 20.0 31
  570.41144 21.0 33
  588.42596 20.0 31
  595.9632 21.0 33
  605.42151 18.0 28
  623.44971 22.0 34
  649.21265 57.0 88
  649.2406 24.0 37
  667.22754 170.0 263
  668.22266 17.0 26
  749.49493 36.0 56
  767.4574 21.0 33
  767.48602 30.0 46
  768.49713 56.0 87
  769.4939 17.0 26
  769.52002 36.0 56
  785.47974 51.0 79
  786.50757 53.0 82
  929.54425 28.0 43
  929.56415 17.0 26
  930.56268 17.0 26
  931.51715 20.0 31
  948.55945 18.0 28
  957.24512 21.0 33
  1091.58655 19.0 29
  1092.62085 41.0 64
  1109.60144 18.0 28
  1109.63159 19.0 29
//