ACCESSION: MSBNK-RIKEN-PR303718
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: registered in RIKEN PlaSMA

CH$NAME: Ginsenoside Rb1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₄H₉₂O₂₃
CH$EXACT_MASS: 1109.307
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
CH$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/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-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 5.875216
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 1109.610216

PK$SPLASH: splash10-03dj-1911100000-28e45dc6ea8c7a55b194
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  61.02992 53.0 53
  81.07385 37.0 37
  84.90266 53.0 53
  85.02038 57.0 57
  85.03011 160.0 160
  87.04607 39.0 39
  94.62812 39.0 39
  97.0278 39.0 39
  97.1032 46.0 46
  100.07935 79.0 79
  103.02914 59.0 59
  109.09856 46.0 46
  113.02242 44.0 44
  123.11546 88.0 88
  127.02625 39.0 39
  127.03922 94.0 94
  135.1207 39.0 39
  137.09393 39.0 39
  137.12265 39.0 39
  145.04312 208.0 208
  145.04951 457.0 457
  145.0614 70.0 70
  146.05734 63.0 63
  147.11559 46.0 46
  149.13135 59.0 59
  163.05922 1000.0 999
  164.06714 37.0 37
  165.74382 37.0 37
  187.15016 50.0 50
  189.15341 35.0 35
  189.15851 88.0 88
  191.18893 37.0 37
  215.17842 37.0 37
  217.19118 81.0 81
  231.20399 37.0 37
  259.23291 74.0 74
  265.20087 39.0 39
  271.07639 48.0 48
  271.24478 77.0 77
  283.02499 53.0 53
  289.08521 53.0 53
  289.09695 53.0 53
  325.11508 263.0 263
  325.30176 53.0 53
  355.31427 44.0 44
  393.29794 37.0 37
  407.37784 125.0 125
  407.40137 39.0 39
  408.38599 44.0 44
  425.39734 39.0 39
  437.3667 44.0 44
  443.38751 39.0 39
  444.39038 50.0 50
  534.43042 50.0 50
  588.43756 37.0 37
//