ACCESSION: MSBNK-RIKEN-PR304350
RECORD_TITLE: Saikosaponin D; 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$NAME: Saikosaponin D
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC35OC[C@@]6(CCC(C)(C)CC36)C(O)C[C@@]45C)[C@]2(C)CO)[C@H](O)C(OC2OC(CO)C(O)C(O)[C@H]2O)C1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,24-,25?,26?,27+,28?,29?,30?,31-,32-,33?,34?,35+,37+,38+,39-,40+,41-,42?/m1/s1
CH$LINK: INCHIKEY
KYWSCMDFVARMPN-DISCDMJRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.253117
AC$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-0120900200-8bd75dad07e5924eaa3c
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
75.04369 28.0 28
86.00952 34.0 34
109.10532 29.0 29
119.08338 29.0 29
135.11137 33.0 33
145.05725 28.0 28
163.06831 28.0 28
173.12979 31.0 31
175.06007 43.0 43
175.14888 164.0 164
178.16675 29.0 29
187.14601 34.0 34
196.59302 28.0 28
199.07434 28.0 28
201.16435 28.0 28
205.15578 62.0 62
207.16684 33.0 33
215.18022 124.0 124
218.16895 29.0 29
219.07291 31.0 31
219.17618 40.0 40
241.19374 34.0 34
251.1871 34.0 34
253.20485 34.0 34
254.1911 59.0 59
259.19907 29.0 29
259.21994 50.0 50
261.18613 29.0 29
273.10825 36.0 36
281.23105 29.0 29
283.20081 60.0 60
285.22253 28.0 28
297.22766 28.0 28
309.11725 40.0 40
309.2178 29.0 29
321.24701 28.0 28
351.22446 38.0 38
379.30408 46.0 46
397.29922 38.0 38
398.30426 36.0 36
407.24387 28.0 28
407.32678 34.0 34
407.34113 90.0 90
412.31506 36.0 36
417.90222 52.0 52
419.31613 28.0 28
419.34085 29.0 29
421.11649 31.0 31
425.32541 43.0 43
425.34628 64.0 64
426.34256 53.0 53
426.37689 28.0 28
437.33301 117.0 117
437.35101 31.0 31
438.34149 28.0 28
438.36737 29.0 29
455.30563 28.0 28
455.35327 1000.0 999
455.39328 28.0 28
456.0459 45.0 45
456.19257 33.0 33
456.35135 260.0 260
456.37198 59.0 59
457.34305 28.0 28
473.3642 198.0 198
473.38733 65.0 65
474.32465 34.0 34
490.27713 34.0 34
491.76917 29.0 29
584.04681 41.0 41
601.38898 28.0 28
601.41779 60.0 60
602.48328 28.0 28
617.41724 33.0 33
619.40192 40.0 40
620.3493 34.0 34
635.41577 31.0 31
745.41125 34.0 34
746.448 29.0 29
763.47137 88.0 88
764.48767 67.0 67
766.48999 29.0 29
781.47827 442.0 442
781.64557 29.0 29
//
