ACCESSION: MSBNK-RIKEN-PR303850
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-0121900000-23f1a6a06099afdff750
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
75.04493 34.0 34
83.05437 42.0 42
85.03042 60.0 60
111.04243 40.0 40
112.05233 52.0 52
145.0504 78.0 78
149.07195 40.0 40
149.13409 46.0 46
163.05656 50.0 50
163.15419 42.0 42
165.11623 36.0 36
177.15894 58.0 58
189.16437 78.0 78
199.14415 40.0 40
203.17825 34.0 34
205.15488 144.0 144
207.16275 44.0 44
208.18576 42.0 42
217.06673 36.0 36
217.15877 36.0 36
227.18312 50.0 50
229.15517 62.0 62
231.16907 36.0 36
234.18494 34.0 34
245.19653 34.0 34
259.20972 52.0 52
271.20532 216.0 216
276.6362 42.0 42
283.19626 40.0 40
288.1904 34.0 34
291.22006 74.0 74
292.22141 50.0 50
303.21469 34.0 34
309.2016 44.0 44
309.22205 36.0 36
311.26309 34.0 34
325.2402 34.0 34
327.26715 50.0 50
333.25656 40.0 40
349.27841 90.0 90
350.30835 36.0 36
389.31207 56.0 56
389.32556 132.0 132
390.32547 36.0 36
391.32587 38.0 38
398.31894 34.0 34
401.32654 34.0 34
407.33011 72.0 72
408.33997 74.0 74
419.32773 276.0 276
420.34662 34.0 34
421.34921 50.0 50
425.34952 34.0 34
426.31674 34.0 34
437.32727 132.0 132
437.34418 492.0 492
438.34845 364.0 364
439.267 36.0 36
445.19559 70.0 70
455.34885 1000.0 999
455.37738 140.0 140
456.3504 342.0 342
617.41144 44.0 44
734.44312 44.0 44
745.44739 38.0 38
//
