ACCESSION: MSBNK-RIKEN-PR303858
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-0121901100-b9cda1c58b0645ef8713
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
140.56844 30.0 30
145.05476 40.0 40
146.04778 39.0 39
146.05519 30.0 30
157.09627 33.0 33
163.05803 28.0 28
163.06839 30.0 30
165.12032 31.0 31
173.13329 54.0 54
175.14244 31.0 31
177.12247 25.0 25
187.15161 25.0 25
189.12517 30.0 30
193.15942 37.0 37
205.14893 81.0 81
205.1656 61.0 61
214.18188 31.0 31
228.17633 28.0 28
230.56223 30.0 30
231.17824 25.0 25
233.19894 25.0 25
241.16539 25.0 25
243.21582 34.0 34
252.15613 25.0 25
253.16756 25.0 25
268.21732 36.0 36
271.20258 34.0 34
272.20505 25.0 25
273.10205 30.0 30
277.189 45.0 45
285.12317 30.0 30
286.2171 31.0 31
301.22171 30.0 30
303.22089 30.0 30
309.12155 25.0 25
316.24533 27.0 27
325.25311 31.0 31
347.14386 34.0 34
351.26944 27.0 27
361.27396 31.0 31
377.32941 40.0 40
388.23953 27.0 27
389.30365 30.0 30
389.32242 43.0 43
398.29407 40.0 40
398.31036 25.0 25
401.32211 25.0 25
405.32034 30.0 30
407.33307 117.0 117
407.97528 31.0 31
408.34509 34.0 34
409.33621 30.0 30
416.32846 43.0 43
419.31857 25.0 25
419.34393 57.0 57
420.32529 30.0 30
420.34113 30.0 30
421.34247 46.0 46
425.34888 54.0 54
437.33667 326.0 326
438.32996 39.0 39
438.34891 123.0 123
439.35208 117.0 117
455.35568 1000.0 999
456.32593 61.0 61
456.35928 437.0 437
457.36703 36.0 36
473.35071 61.0 61
477.33783 31.0 31
525.08099 27.0 27
542.10059 37.0 37
602.4386 55.0 55
604.41766 45.0 45
618.40686 27.0 27
619.40863 109.0 109
619.44116 58.0 58
620.40936 58.0 58
620.42822 51.0 51
620.44501 39.0 39
746.43774 31.0 31
763.44263 115.0 115
764.47229 99.0 99
780.44421 36.0 36
781.47198 289.0 289
//
