ACCESSION: MSBNK-RIKEN-PR303874
RECORD_TITLE: Saikosaponin b2; 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$NAME: Saikosaponin b2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
CH$LINK: INCHIKEY
WRYJYFCCMSVEPQ-ORAXXRKOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.1008
AC$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$FOCUSED_ION: PRECURSOR_M/Z 781.4732687
PK$SPLASH: splash10-0a4i-0011901100-ea53384befc91c02895a
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
76.05957 41.0 41
86.90718 39.0 39
121.10303 41.0 41
145.04373 37.0 37
161.12518 41.0 41
167.10797 52.0 52
180.15196 48.0 48
188.15221 41.0 41
191.15384 35.0 35
193.16222 56.0 56
201.16974 46.0 46
206.16089 46.0 46
209.20067 52.0 52
213.16316 50.0 50
217.06023 35.0 35
223.15323 35.0 35
235.20277 39.0 39
243.18036 85.0 85
247.17569 37.0 37
251.19411 37.0 37
293.23804 46.0 46
309.1088 41.0 41
311.60345 41.0 41
323.25592 43.0 43
345.24454 41.0 41
349.25778 41.0 41
361.28522 54.0 54
361.29706 35.0 35
379.29291 54.0 54
391.31271 35.0 35
394.32993 52.0 52
395.45914 50.0 50
398.28967 35.0 35
403.32501 41.0 41
407.32486 35.0 35
407.33621 130.0 130
408.35403 35.0 35
411.32028 35.0 35
419.30981 41.0 41
419.33014 56.0 56
420.34573 35.0 35
421.3046 52.0 52
421.3317 41.0 41
426.34976 35.0 35
437.31619 39.0 39
437.33517 201.0 201
437.35651 294.0 294
438.33936 99.0 99
438.35635 87.0 87
439.35117 35.0 35
455.34677 1000.0 999
455.37057 248.0 248
456.35147 499.0 499
456.37241 149.0 149
457.32837 48.0 48
457.34796 77.0 77
474.39267 46.0 46
569.3924 35.0 35
583.3894 91.0 91
601.40753 81.0 81
602.40417 41.0 41
602.42896 41.0 41
619.41589 159.0 159
635.41571 52.0 52
637.42615 46.0 46
763.43488 99.0 99
763.47308 147.0 147
764.4574 35.0 35
765.45728 85.0 85
766.47858 48.0 48
781.44861 157.0 157
781.47571 56.0 56
781.51202 72.0 72
//
