ACCESSION: MSBNK-RIKEN-PR303842
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-0120900100-617b63a9ebc305352f0d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
123.11071 23.0 23
139.11624 26.0 26
143.08786 28.0 28
145.03731 24.0 24
147.06601 23.0 23
149.13026 23.0 23
150.13803 44.0 44
157.10336 26.0 26
163.06334 27.0 27
177.15887 27.0 27
187.15997 30.0 30
193.16183 57.0 57
199.05795 32.0 32
199.14754 34.0 34
201.16672 23.0 23
205.15225 27.0 27
205.16837 23.0 23
206.15215 24.0 24
206.1692 26.0 26
209.07915 23.0 23
209.13084 35.0 35
219.17264 30.0 30
223.17561 27.0 27
225.16277 26.0 26
227.17024 24.0 24
233.19066 27.0 27
241.19643 85.0 85
243.1761 27.0 27
257.17816 31.0 31
257.19455 27.0 27
266.20187 28.0 28
267.21432 27.0 27
270.22864 34.0 34
271.20651 23.0 23
271.2334 27.0 27
285.23257 24.0 24
293.233 27.0 27
318.8241 36.0 36
337.27222 23.0 23
361.30344 24.0 24
388.31894 23.0 23
398.31873 27.0 27
400.38318 23.0 23
401.32968 23.0 23
407.34259 100.0 100
408.31213 28.0 28
408.33286 23.0 23
419.31427 30.0 30
419.34341 32.0 32
420.31512 24.0 24
421.34882 28.0 28
425.32169 66.0 66
437.3085 24.0 24
437.33105 187.0 187
437.35364 173.0 173
438.33246 57.0 57
440.35098 50.0 50
443.35941 27.0 27
455.30209 31.0 31
455.31854 88.0 88
455.35037 1000.0 999
456.2948 31.0 31
456.35583 462.0 462
503.35474 30.0 30
583.37427 47.0 47
601.39258 69.0 69
602.41138 31.0 31
603.40613 23.0 23
618.41736 23.0 23
619.43073 50.0 50
620.41217 24.0 24
745.47284 59.0 59
763.44592 24.0 24
763.46869 24.0 24
763.49854 27.0 27
764.41895 24.0 24
764.44513 74.0 74
764.47223 24.0 24
765.39026 27.0 27
780.47125 49.0 49
781.45581 47.0 47
781.50165 49.0 49
//
