ACCESSION: MSBNK-RIKEN-PR304380
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-0031901200-4867700852b8d3f5e068
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
85.02913 26.0 26
111.08209 33.0 33
145.0452 45.0 45
149.14513 26.0 26
173.13277 35.0 35
175.14792 24.0 24
203.1458 26.0 26
205.1459 29.0 29
213.15678 24.0 24
215.17821 26.0 26
215.18703 29.0 29
217.1487 24.0 24
217.15767 30.0 30
233.1873 27.0 27
241.19067 30.0 30
243.16682 26.0 26
255.19946 27.0 27
257.19318 24.0 24
258.17569 29.0 29
258.19547 26.0 26
271.19769 32.0 32
271.23563 24.0 24
273.22647 30.0 30
274.09097 26.0 26
277.2168 61.0 61
279.21359 24.0 24
279.71973 36.0 36
280.2197 26.0 26
281.76025 30.0 30
283.20093 24.0 24
299.24734 68.0 68
324.8663 24.0 24
325.2608 35.0 35
345.26361 32.0 32
374.93689 29.0 29
385.80725 27.0 27
389.30075 24.0 24
390.31641 27.0 27
394.31143 33.0 33
397.29556 24.0 24
401.31113 24.0 24
407.34344 24.0 24
419.34125 26.0 26
420.32913 67.0 67
420.33948 24.0 24
421.33453 29.0 29
425.32983 24.0 24
426.32718 56.0 56
437.2854 27.0 27
437.3313 62.0 62
437.34845 89.0 89
438.30264 55.0 55
439.34967 29.0 29
455.31567 38.0 38
455.35294 1000.0 999
456.33716 55.0 55
456.36163 212.0 212
457.36102 59.0 59
473.33362 50.0 50
473.35992 145.0 145
474.39145 24.0 24
475.36371 26.0 26
517.26855 24.0 24
539.50708 32.0 32
559.33136 53.0 53
619.3999 55.0 55
619.47137 30.0 30
620.4325 62.0 62
620.44696 24.0 24
621.39545 24.0 24
635.31689 24.0 24
635.39935 26.0 26
635.42371 32.0 32
636.3902 24.0 24
637.43335 26.0 26
674.41467 29.0 29
746.47522 27.0 27
763.42554 56.0 56
763.45129 26.0 26
763.46954 27.0 27
764.40332 30.0 30
764.44965 53.0 53
765.43726 26.0 26
781.47552 373.0 373
//
