ACCESSION: MSBNK-RIKEN-PR301873
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: splash10-0pbi-0241901300-b07080f16056cb3b0652
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
76.04355 20.0 20
112.25614 15.0 15
113.06177 25.0 25
115.04004 50.0 50
129.06123 18.0 18
133.0462 23.0 23
133.1048 18.0 18
134.10988 18.0 18
135.11673 21.0 21
137.06483 18.0 18
139.04709 25.0 25
139.09952 24.0 24
143.04332 23.0 23
147.05307 16.0 16
147.06035 38.0 38
147.06923 18.0 18
149.13528 40.0 40
163.14334 18.0 18
175.155 15.0 15
177.15865 16.0 16
179.07312 19.0 19
187.15047 17.0 17
187.16745 17.0 17
188.15973 20.0 20
189.16454 80.0 80
190.16182 43.0 43
191.18097 37.0 37
192.19421 19.0 19
195.17462 16.0 16
196.17592 18.0 18
201.15881 16.0 16
201.1739 15.0 15
202.17374 15.0 15
203.16725 17.0 17
203.18242 51.0 51
204.17613 25.0 25
205.15379 18.0 18
207.17812 71.0 71
213.07727 46.0 46
215.16362 20.0 20
215.18166 17.0 17
218.67764 15.0 15
219.19249 26.0 26
221.20245 19.0 19
225.06703 16.0 16
225.08638 38.0 38
226.08037 19.0 19
227.18654 15.0 15
239.18761 15.0 15
242.6283 19.0 19
243.08615 71.0 71
243.21104 17.0 17
247.15695 18.0 18
247.1796 37.0 37
250.69783 16.0 16
251.19003 18.0 18
260.18442 15.0 15
261.08575 18.0 18
261.10251 17.0 17
262.19336 18.0 18
273.17575 25.0 25
275.20297 24.0 24
279.10962 199.0 199
279.12167 66.0 66
280.1087 33.0 33
281.16071 22.0 22
281.20953 29.0 29
284.22989 21.0 21
285.21564 18.0 18
315.22849 15.0 15
327.22861 20.0 20
329.245 15.0 15
351.29459 16.0 16
351.31766 16.0 16
388.26846 21.0 21
391.32953 60.0 60
391.34717 25.0 25
392.33145 25.0 25
392.34656 16.0 16
397.29861 49.0 49
397.32056 21.0 21
398.31665 45.0 45
409.35162 170.0 170
410.34354 49.0 49
410.37415 20.0 20
411.35587 21.0 21
419.3013 17.0 17
420.30768 19.0 19
425.32794 37.0 37
425.34177 31.0 31
426.34341 16.0 16
427.35547 15.0 15
427.3855 21.0 21
437.21713 16.0 16
437.33499 340.0 340
437.35135 275.0 275
437.90979 27.0 27
438.34991 382.0 382
438.38608 19.0 19
439.34195 16.0 16
455.30872 20.0 20
455.35138 709.0 708
456.34357 155.0 155
456.36264 91.0 91
456.44284 15.0 15
467.41077 20.0 20
467.61948 24.0 24
468.56305 21.0 21
473.35349 15.0 15
473.36743 30.0 30
474.36475 15.0 15
508.35443 21.0 21
519.37274 18.0 18
519.41022 20.0 20
523.35358 17.0 17
565.41083 21.0 21
566.42041 15.0 15
569.37573 17.0 17
583.40253 33.0 33
587.38068 33.0 33
588.38879 17.0 17
602.39917 19.0 19
602.43774 16.0 16
603.41449 18.0 18
605.4032 32.0 32
619.41046 164.0 164
619.44885 63.0 63
620.38208 16.0 16
620.41815 140.0 140
621.44092 18.0 18
737.19232 21.0 21
751.3891 20.0 20
751.46283 1000.0 999
751.52338 15.0 15
751.55707 17.0 17
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