ACCESSION: MSBNK-RIKEN-PR301882
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: splash10-052r-0551900000-eed68dd11ec2682a8fff
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
71.05033 18.0 18
75.04041 21.0 21
81.85823 21.0 21
83.02558 28.0 28
85.02656 44.0 44
86.02426 20.0 20
86.03365 21.0 21
97.0241 20.0 20
97.03305 71.0 71
97.05489 18.0 18
109.09996 23.0 23
110.37113 17.0 17
111.04268 26.0 26
111.07957 20.0 20
112.08089 32.0 32
115.03896 238.0 238
121.06397 22.0 22
123.07061 33.0 33
125.81774 17.0 17
127.04874 21.0 21
129.05269 201.0 201
129.06212 44.0 44
133.0444 36.0 36
133.05261 34.0 34
133.05974 22.0 22
139.11057 59.0 59
145.09389 21.0 21
147.05516 24.0 24
147.06364 77.0 77
147.06902 61.0 61
147.07712 35.0 35
147.55438 19.0 19
149.12436 21.0 21
149.1348 39.0 39
150.14905 35.0 35
150.39925 17.0 17
159.07317 17.0 17
160.68138 40.0 40
163.15105 25.0 25
165.07237 22.0 22
165.1348 27.0 27
165.16444 25.0 25
166.08093 20.0 20
166.09419 17.0 17
171.06239 17.0 17
175.06789 17.0 17
175.14354 21.0 21
175.15178 17.0 17
177.15471 68.0 68
177.16588 45.0 45
178.1723 26.0 26
184.0891 17.0 17
185.13976 20.0 20
189.1534 18.0 18
189.16504 138.0 138
194.1608 29.0 29
199.13258 22.0 22
201.15195 27.0 27
201.16061 20.0 20
201.17055 27.0 27
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202.08298 17.0 17
202.1669 31.0 31
203.16928 25.0 25
203.1844 80.0 80
204.16826 39.0 39
204.17914 43.0 43
207.16431 17.0 17
207.18204 92.0 92
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225.07912 133.0 133
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243.07706 49.0 49
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243.14572 18.0 18
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243.22124 25.0 25
244.22319 17.0 17
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247.18048 33.0 33
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256.20554 30.0 30
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261.08981 40.0 40
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279.11337 62.0 62
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329.24326 18.0 18
330.25464 46.0 46
343.27313 61.0 61
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355.23883 17.0 17
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357.25497 20.0 20
361.18771 19.0 19
391.33133 154.0 154
391.35242 27.0 27
392.34412 34.0 34
397.31143 26.0 26
398.31924 40.0 40
409.32449 98.0 98
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410.2713 24.0 24
410.31851 25.0 25
410.33829 92.0 92
410.354 23.0 23
411.35596 17.0 17
425.33975 82.0 82
425.37155 21.0 21
426.32477 45.0 45
426.34576 52.0 52
427.34988 17.0 17
427.36844 27.0 27
435.3013 24.0 24
437.34152 1000.0 999
437.36435 165.0 165
437.38498 20.0 20
438.34259 212.0 212
438.36285 91.0 91
439.31931 19.0 19
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440.36499 18.0 18
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455.3707 155.0 155
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538.41101 17.0 17
551.37457 23.0 23
555.36975 17.0 17
583.40198 75.0 75
584.4007 20.0 20
587.35876 21.0 21
751.4765 17.0 17
//
