ACCESSION: MSBNK-RIKEN-PR301883
RECORD_TITLE: alpha-Hederin; 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$NAME: alpha-Hederin
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C41H66O12
CH$EXACT_MASS: 750.967
CH$SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
CH$LINK: INCHIKEY
KEOITPILCOILGM-LLJOFIFVSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.95935
AC$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$FOCUSED_ION: PRECURSOR_M/Z 751.462704
PK$SPLASH: splash10-0f79-2941000000-f43be4f5ba04a0123dcb
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
56.0534 113.0 113
67.0573 102.0 102
69.06795 69.0 69
71.0505 287.0 287
72.04997 73.0 73
73.02916 153.0 153
75.04066 138.0 138
79.29629 109.0 109
81.07452 73.0 73
83.04415 80.0 80
83.05338 84.0 84
85.02744 487.0 487
93.06726 62.0 62
95.04537 76.0 76
95.07769 87.0 87
95.08324 65.0 65
95.08983 65.0 65
97.02312 98.0 98
103.0377 135.0 135
107.07726 65.0 65
109.06314 65.0 65
109.10144 255.0 255
110.10094 65.0 65
111.04215 164.0 164
111.0751 62.0 62
111.08353 145.0 145
112.98978 69.0 69
113.06327 105.0 105
115.03542 498.0 498
115.04211 193.0 193
119.07539 80.0 80
119.08416 76.0 76
119.09078 76.0 76
121.10294 207.0 207
123.04239 73.0 73
123.04749 65.0 65
123.0883 65.0 65
123.11006 149.0 149
125.05811 73.0 73
127.04202 62.0 62
129.05403 262.0 262
133.04581 87.0 87
133.08867 65.0 65
133.09583 298.0 298
133.10626 269.0 269
134.10292 135.0 135
134.11234 69.0 69
135.10674 87.0 87
135.11418 73.0 73
139.03671 76.0 76
139.10648 84.0 84
145.10007 247.0 247
145.10916 138.0 138
147.11649 171.0 171
147.1228 98.0 98
149.12421 153.0 153
149.13234 69.0 69
151.06979 84.0 84
153.09692 69.0 69
157.04639 62.0 62
157.09799 73.0 73
159.10927 65.0 65
159.11758 62.0 62
161.12955 327.0 327
163.14214 345.0 345
164.1541 98.0 98
165.12447 135.0 135
166.05699 178.0 178
169.10028 87.0 87
171.05035 65.0 65
173.12975 196.0 196
175.14714 95.0 95
175.1553 105.0 105
176.15073 84.0 84
177.15016 87.0 87
177.1613 695.0 694
177.17709 127.0 127
177.2796 62.0 62
177.35785 65.0 65
178.16872 138.0 138
187.14259 62.0 62
187.15549 305.0 305
189.1559 313.0 313
189.16478 665.0 664
191.17847 69.0 69
199.13489 91.0 91
200.15742 62.0 62
201.15726 120.0 120
201.16327 316.0 316
201.17143 218.0 218
202.16544 95.0 95
203.14241 65.0 65
203.18236 1000.0 999
203.19427 135.0 135
204.17513 69.0 69
204.18898 164.0 164
205.15808 65.0 65
213.06937 73.0 73
213.1575 113.0 113
213.16673 76.0 76
215.16711 127.0 127
215.17955 62.0 62
216.18002 76.0 76
217.19331 138.0 138
221.18974 73.0 73
225.07939 153.0 153
225.1532 62.0 62
225.16615 76.0 76
227.18214 105.0 105
231.18025 84.0 84
233.19398 84.0 84
236.18208 62.0 62
240.18813 73.0 73
241.19305 84.0 84
241.20245 65.0 65
242.20404 84.0 84
247.1637 65.0 65
259.17978 62.0 62
265.36594 65.0 65
267.20032 98.0 98
269.21436 73.0 73
269.22403 62.0 62
271.16464 73.0 73
282.23129 80.0 80
283.24432 102.0 102
284.25571 62.0 62
293.22302 69.0 69
293.66458 69.0 69
297.27014 160.0 160
309.20221 65.0 65
310.24884 91.0 91
325.2648 98.0 98
341.2291 80.0 80
341.25104 76.0 76
349.30402 113.0 113
351.31104 91.0 91
353.28204 80.0 80
391.31946 62.0 62
391.33652 120.0 120
392.34027 164.0 164
395.2887 87.0 87
397.31326 76.0 76
409.33353 138.0 138
437.30276 80.0 80
438.35416 84.0 84
439.34576 156.0 156
//
