ACCESSION: MSBNK-RIKEN-PR303827
RECORD_TITLE: Saikosaponin a; 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$NAME: Saikosaponin a
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(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$LINK: INCHIKEY
KYWSCMDFVARMPN-MSSMMRRTSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.1571
AC$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: splash10-0uds-1982200000-c3fa87c7fe23fa5c1fa0
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
69.0689 112.0 112
75.04274 95.0 95
81.06853 313.0 313
83.04972 212.0 212
85.02768 123.0 123
85.03503 112.0 112
95.08585 123.0 123
101.02299 95.0 95
104.8659 95.0 95
109.10287 201.0 201
111.04168 296.0 296
111.11659 128.0 128
119.08501 184.0 184
119.09167 123.0 123
120.09216 95.0 95
121.09772 223.0 223
125.09901 95.0 95
129.05968 95.0 95
135.08904 95.0 95
135.11795 441.0 441
137.12965 128.0 128
145.04825 128.0 128
145.09537 318.0 318
146.10632 145.0 145
147.11609 95.0 95
149.13078 436.0 436
154.10698 95.0 95
155.08856 128.0 128
157.10114 95.0 95
159.11252 218.0 218
160.11623 123.0 123
161.12239 112.0 112
162.10268 117.0 117
163.10532 95.0 95
167.10316 134.0 134
169.10962 117.0 117
171.11066 112.0 112
175.14174 251.0 251
181.11818 95.0 95
185.14165 106.0 106
187.14056 123.0 123
187.153 201.0 201
189.16118 223.0 223
190.12793 112.0 112
193.15927 184.0 184
195.10713 101.0 101
195.11931 134.0 134
199.10564 95.0 95
201.12938 123.0 123
201.16676 385.0 385
203.17413 128.0 128
204.19063 95.0 95
205.15942 134.0 134
205.16852 201.0 201
211.14561 145.0 145
212.15594 106.0 106
213.1657 615.0 614
215.186 151.0 151
217.15982 140.0 140
218.1537 101.0 101
224.15291 101.0 101
225.16205 156.0 156
227.13896 123.0 123
227.17435 307.0 307
228.16035 106.0 106
231.16759 101.0 101
239.17972 95.0 95
241.2063 240.0 240
242.17415 101.0 101
245.19182 95.0 95
251.19156 168.0 168
253.19682 1000.0 999
254.2036 106.0 106
257.18091 212.0 212
265.19739 95.0 95
266.1911 95.0 95
267.19388 117.0 117
269.23602 140.0 140
270.18524 112.0 112
275.1828 128.0 128
281.2254 117.0 117
283.19775 173.0 173
284.19534 112.0 112
303.20749 156.0 156
306.22986 218.0 218
309.23569 112.0 112
309.24908 101.0 101
349.2793 112.0 112
363.33273 106.0 106
377.31915 190.0 190
389.30682 117.0 117
389.34503 101.0 101
390.32297 101.0 101
393.2851 112.0 112
397.30988 151.0 151
399.29379 112.0 112
407.3107 112.0 112
408.31549 112.0 112
409.3078 128.0 128
411.34787 168.0 168
418.75284 134.0 134
419.31506 140.0 140
419.33649 101.0 101
426.88809 112.0 112
437.33792 425.0 425
455.3555 346.0 346
//
