ACCESSION: MSBNK-RIKEN-PR303866
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: splash10-0a4r-0330900000-9371678944da859a6a6b
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
83.0397 26.0 26
85.02987 59.0 59
85.03546 29.0 29
115.04395 48.0 48
127.03754 30.0 30
130.05229 32.0 32
134.1113 26.0 26
139.10526 30.0 30
145.048 50.0 50
146.05006 36.0 36
147.11551 36.0 36
148.06848 30.0 30
149.13126 106.0 106
150.13365 39.0 39
161.12251 27.0 27
165.12242 27.0 27
177.16933 26.0 26
187.14861 123.0 123
189.13365 50.0 50
189.15919 41.0 41
189.16737 23.0 23
191.05968 30.0 30
191.13341 38.0 38
193.15622 27.0 27
199.0564 32.0 32
201.1674 35.0 35
202.1669 26.0 26
205.15814 27.0 27
214.16508 27.0 27
217.16432 27.0 27
228.18501 27.0 27
231.18153 32.0 32
239.17732 26.0 26
241.19324 86.0 86
241.20544 71.0 71
247.19295 26.0 26
249.15652 36.0 36
251.17924 29.0 29
253.19214 56.0 56
255.08931 41.0 41
257.19528 26.0 26
268.19952 30.0 30
271.20047 59.0 59
271.21701 42.0 42
273.10037 26.0 26
283.20602 33.0 33
285.21841 42.0 42
285.82623 32.0 32
297.20444 38.0 38
307.23734 30.0 30
363.25031 36.0 36
389.314 27.0 27
389.33923 33.0 33
402.32779 48.0 48
407.32462 36.0 36
408.32468 62.0 62
408.33728 173.0 173
417.32208 30.0 30
417.33395 26.0 26
419.34317 26.0 26
420.32004 26.0 26
420.34381 71.0 71
423.32791 27.0 27
426.34033 91.0 91
437.30835 38.0 38
437.34219 379.0 379
438.3175 32.0 32
438.34412 153.0 153
439.32809 74.0 74
455.31912 27.0 27
455.34833 1000.0 999
456.3544 70.0 70
457.35281 73.0 73
457.36697 27.0 27
584.39081 26.0 26
//
