ACCESSION: MSBNK-RIKEN-PR301875
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-0451900000-7da00eab7e263094fdd1
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
75.04004 20.0 20
75.04473 22.0 22
85.02286 36.0 36
85.02762 44.0 44
86.03271 28.0 28
87.04278 19.0 19
93.06904 21.0 21
95.04608 19.0 19
95.08545 23.0 23
97.03072 48.0 48
104.036 24.0 24
110.98282 29.0 29
111.02782 19.0 19
111.08044 35.0 35
115.03867 176.0 176
121.02969 28.0 28
129.05229 56.0 56
129.05804 103.0 103
133.04247 25.0 25
133.10379 18.0 18
139.10751 21.0 21
139.11459 27.0 27
141.05962 38.0 38
146.09869 22.0 22
147.02208 20.0 20
147.05673 21.0 21
147.0686 115.0 115
147.11725 48.0 48
148.04381 18.0 18
148.07648 30.0 30
149.12796 19.0 19
149.13605 34.0 34
150.12833 21.0 21
161.13368 55.0 55
163.14679 19.0 19
164.14732 20.0 20
165.07613 19.0 19
167.83551 26.0 26
175.05078 25.0 25
175.14299 42.0 42
177.16425 25.0 25
178.17278 21.0 21
187.14337 20.0 20
189.15759 61.0 61
189.17174 67.0 67
190.15973 39.0 39
191.17659 29.0 29
191.1864 25.0 25
192.17944 24.0 24
193.1671 24.0 24
195.18411 37.0 37
197.08746 28.0 28
201.15881 29.0 29
201.16615 36.0 36
202.17818 18.0 18
203.17813 116.0 116
203.19006 51.0 51
204.17601 20.0 20
204.19064 20.0 20
205.19482 23.0 23
206.16638 18.0 18
207.06024 18.0 18
207.1489 24.0 24
207.17703 171.0 171
208.17865 19.0 19
209.15182 25.0 25
213.16138 20.0 20
215.16908 29.0 29
215.17487 19.0 19
215.1868 19.0 19
217.0752 22.0 22
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217.1926 18.0 18
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225.07336 143.0 143
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231.08086 40.0 40
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241.19321 24.0 24
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247.16145 75.0 75
247.1806 26.0 26
247.19576 27.0 27
248.1646 18.0 18
248.17432 18.0 18
249.19 24.0 24
257.21674 18.0 18
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261.10052 18.0 18
261.18503 21.0 21
261.22 50.0 50
262.10669 19.0 19
273.19229 21.0 21
279.10056 119.0 119
280.10812 21.0 21
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299.21677 26.0 26
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329.24454 25.0 25
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343.26428 18.0 18
346.3446 19.0 19
351.31024 21.0 21
354.25137 19.0 19
355.26788 23.0 23
356.27826 30.0 30
379.33621 47.0 47
381.28116 21.0 21
389.311 25.0 25
391.30258 28.0 28
391.32962 26.0 26
391.33896 72.0 72
397.30191 19.0 19
397.31339 27.0 27
399.3287 24.0 24
409.34073 231.0 231
409.3573 99.0 99
410.35245 121.0 121
411.37485 18.0 18
413.36234 19.0 19
417.2894 20.0 20
419.34808 25.0 25
425.32358 40.0 40
425.34689 83.0 83
426.34644 63.0 63
427.34033 19.0 19
427.36057 18.0 18
437.34247 1000.0 999
437.35907 268.0 268
438.23685 21.0 21
438.34262 243.0 243
438.73401 20.0 20
439.31714 18.0 18
439.34579 99.0 99
450.68686 18.0 18
455.33118 77.0 77
455.35019 382.0 382
456.29169 19.0 19
456.32596 20.0 20
456.35028 187.0 187
456.3681 84.0 84
457.35767 38.0 38
489.28223 21.0 21
506.38339 19.0 19
519.3783 18.0 18
520.41315 19.0 19
551.37146 21.0 21
569.36163 18.0 18
583.38678 19.0 19
583.42236 19.0 19
584.40051 18.0 18
584.42426 58.0 58
601.39923 19.0 19
602.3158 19.0 19
716.4502 18.0 18
//