ACCESSION: MSBNK-RIKEN-PR303724
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: splash10-0aor-1601339311-33d2f8bc03fb366b6398
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
181.08252 38.0 38
325.09961 45.0 45
325.13098 60.0 60
343.08536 60.0 60
343.12283 58.0 58
343.1427 38.0 38
407.32504 55.0 55
425.37466 36.0 36
429.8688 53.0 53
443.397 36.0 36
445.92545 45.0 45
487.14972 158.0 158
487.18057 41.0 41
487.20792 43.0 43
488.15045 55.0 55
489.16986 47.0 47
489.99371 47.0 47
505.1713 220.0 220
506.16058 43.0 43
507.20078 41.0 41
526.68622 38.0 38
551.40887 38.0 38
552.60443 36.0 36
587.41925 45.0 45
587.43823 66.0 66
590.44128 43.0 43
613.21332 36.0 36
631.19769 55.0 55
649.17664 55.0 55
649.20605 284.0 284
649.24738 79.0 79
649.26501 58.0 58
650.22504 64.0 64
650.24481 94.0 94
653.21289 36.0 36
667.19427 179.0 179
667.21875 200.0 200
667.24341 196.0 196
668.18213 36.0 36
668.20319 36.0 36
668.23901 156.0 156
668.26642 100.0 100
685.21423 38.0 38
731.4693 36.0 36
767.47565 143.0 143
767.54413 92.0 92
768.4751 96.0 96
770.49561 41.0 41
785.51636 132.0 132
786.46466 43.0 43
786.52399 47.0 47
786.55017 126.0 126
819.71436 36.0 36
857.52637 151.0 151
868.01959 41.0 41
911.54858 38.0 38
929.52771 53.0 53
929.55804 104.0 104
930.54742 36.0 36
947.52173 36.0 36
947.56012 43.0 43
948.56708 43.0 43
1091.54626 175.0 175
1091.63293 47.0 47
1092.43237 53.0 53
1092.63965 36.0 36
1105.05701 77.0 77
1109.53845 162.0 162
1109.61365 1000.0 999
//
