ACCESSION: MSBNK-RIKEN-PR301887
RECORD_TITLE: Madecassoside; 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$NAME: Madecassoside
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C48H78O20
CH$EXACT_MASS: 975.132
CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1
CH$LINK: INCHIKEY
BNMGUJRJUUDLHW-CIZDPPTDSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.880217
AC$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$FOCUSED_ION: PRECURSOR_M/Z 975.5159214
PK$SPLASH: splash10-0pds-0942400000-505a89f1ecdfe94acf21
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
75.04683 114.0 114
85.0122 168.0 168
85.03062 503.0 502
85.03976 168.0 168
107.08064 148.0 148
109.00809 208.0 208
109.0204 168.0 168
111.044 322.0 322
113.05249 128.0 128
115.03861 201.0 201
121.10123 168.0 168
127.03838 342.0 342
127.04618 128.0 128
129.04198 154.0 154
129.05373 1000.0 999
130.054 134.0 134
133.10526 336.0 336
135.1163 168.0 168
145.04056 168.0 168
145.04814 168.0 168
147.06526 993.0 992
147.11401 121.0 121
147.12091 134.0 134
148.06683 114.0 114
149.12181 114.0 114
159.1153 503.0 502
161.13667 268.0 268
163.05934 114.0 114
163.14049 161.0 161
163.1508 134.0 134
167.11386 114.0 114
171.05975 128.0 128
171.06955 188.0 188
176.11676 121.0 121
177.16162 134.0 134
177.16592 349.0 349
187.14078 430.0 430
188.1515 255.0 255
189.1311 141.0 141
189.15166 114.0 114
189.16527 322.0 322
191.14598 154.0 154
191.18488 456.0 456
193.12369 161.0 161
195.0643 141.0 141
197.13266 161.0 161
198.14452 201.0 201
201.1588 154.0 154
203.18474 523.0 522
204.16304 141.0 141
205.19785 134.0 134
211.15048 121.0 121
213.1721 174.0 174
215.18053 168.0 168
216.18011 141.0 141
217.12283 121.0 121
217.14592 134.0 134
217.15714 383.0 383
217.19724 134.0 134
227.18948 201.0 201
229.14912 114.0 114
230.15944 154.0 154
233.15324 128.0 128
233.18744 114.0 114
234.16342 141.0 141
235.17154 342.0 342
235.18227 114.0 114
241.19063 134.0 134
249.16522 215.0 215
254.19881 114.0 114
255.08138 161.0 161
259.17746 195.0 195
265.18399 289.0 289
267.20334 141.0 141
271.65707 121.0 121
273.10593 141.0 141
273.17615 114.0 114
273.21753 181.0 181
300.22925 128.0 128
309.11127 154.0 154
326.19418 154.0 154
335.23596 201.0 201
336.23801 181.0 181
363.25986 134.0 134
365.24927 114.0 114
365.26483 134.0 134
367.26981 161.0 161
377.31854 208.0 208
393.30847 134.0 134
393.32574 262.0 262
394.29416 154.0 154
394.32196 121.0 121
395.32336 114.0 114
404.31494 134.0 134
405.30911 121.0 121
405.32153 483.0 483
405.33963 168.0 168
406.30167 121.0 121
406.31885 114.0 114
406.3363 215.0 215
407.29782 423.0 423
409.28897 174.0 174
421.30807 114.0 114
433.22522 134.0 134
433.27435 114.0 114
433.29742 134.0 134
433.32538 148.0 148
434.30542 114.0 114
434.32394 121.0 121
451.29086 141.0 141
451.32782 262.0 262
451.34818 134.0 134
452.27481 114.0 114
452.32059 423.0 423
452.33563 309.0 309
469.31305 188.0 188
469.33942 128.0 128
470.34161 248.0 248
487.37122 302.0 302
572.55688 141.0 141
//
