ACCESSION: MSBNK-RIKEN-PR304358
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-0131900000-4377c326628443adf24b
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
75.04473 39.0 39
111.04245 39.0 39
122.10857 39.0 39
147.07021 39.0 39
151.11047 47.0 47
163.14619 42.0 42
169.1033 52.0 52
185.13545 54.0 54
187.13002 81.0 81
187.14828 42.0 42
189.13692 49.0 49
193.16986 39.0 39
204.18138 39.0 39
205.16788 79.0 79
211.14772 49.0 49
215.18367 133.0 133
217.14699 39.0 39
217.19617 52.0 52
219.18103 59.0 59
223.16476 39.0 39
225.16867 39.0 39
227.16293 42.0 42
232.19801 62.0 62
233.19197 81.0 81
239.18275 42.0 42
240.18683 42.0 42
241.20305 57.0 57
243.18359 39.0 39
246.18935 47.0 47
247.16339 39.0 39
249.18999 52.0 52
251.18576 94.0 94
254.05989 59.0 59
267.19287 44.0 44
267.21057 79.0 79
269.19449 39.0 39
269.20386 57.0 57
283.20471 59.0 59
285.21927 39.0 39
295.2099 39.0 39
300.95111 47.0 47
314.18933 39.0 39
325.25717 42.0 42
350.28952 96.0 96
377.28525 39.0 39
379.31488 39.0 39
389.3172 135.0 135
390.32162 84.0 84
391.35294 57.0 57
397.30588 39.0 39
397.32364 76.0 76
398.30188 79.0 79
398.3222 42.0 42
401.32547 47.0 47
402.31845 42.0 42
407.33429 84.0 84
408.32953 101.0 101
408.34546 39.0 39
411.35226 57.0 57
419.32773 131.0 131
420.32471 42.0 42
421.26086 49.0 49
425.32367 39.0 39
425.34677 261.0 261
426.32004 39.0 39
426.35919 111.0 111
428.93979 74.0 74
436.12317 57.0 57
437.33551 355.0 355
438.29779 52.0 52
438.3237 62.0 62
438.3504 99.0 99
439.35568 39.0 39
455.32883 421.0 421
455.35175 1000.0 999
455.37317 236.0 236
455.58273 49.0 49
456.35886 362.0 362
457.36221 42.0 42
473.36353 47.0 47
473.38394 49.0 49
512.35229 47.0 47
569.36383 49.0 49
600.40015 52.0 52
601.37238 57.0 57
601.40082 49.0 49
763.46967 52.0 52
764.4538 39.0 39
//
