ACCESSION: MSBNK-RIKEN-PR301877
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: splash10-0zg0-0461912500-7a1d7804f362f19cec31
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
53.03495 20.0 20
71.04799 30.0 30
85.03023 51.0 51
112.08226 20.0 20
115.03329 15.0 15
115.04023 71.0 71
121.0954 20.0 20
121.10201 24.0 24
129.04439 21.0 21
129.06483 19.0 19
133.04535 17.0 17
139.03798 19.0 19
147.0575 19.0 19
147.06915 81.0 81
148.06898 32.0 32
149.12447 57.0 57
149.13187 47.0 47
157.04755 16.0 16
159.10117 18.0 18
159.1143 26.0 26
161.13652 17.0 17
163.13167 16.0 16
163.1489 16.0 16
165.07532 20.0 20
175.14874 18.0 18
177.14853 16.0 16
177.15852 18.0 18
177.1662 30.0 30
187.14136 22.0 22
189.168 36.0 36
190.16675 41.0 41
191.17847 37.0 37
192.87584 17.0 17
199.13954 22.0 22
201.15901 15.0 15
203.17984 84.0 84
203.18736 33.0 33
204.1768 17.0 17
207.17188 175.0 175
208.06137 16.0 16
213.07892 17.0 17
213.16656 26.0 26
215.18973 18.0 18
217.18765 18.0 18
217.19681 18.0 18
219.17253 37.0 37
221.18336 35.0 35
225.07779 101.0 101
227.07468 31.0 31
231.0799 16.0 16
233.14198 16.0 16
235.16588 15.0 15
243.08252 24.0 24
243.0927 63.0 63
245.19106 18.0 18
247.15747 42.0 42
247.17328 21.0 21
249.0983 18.0 18
249.17802 21.0 21
249.18871 17.0 17
259.17667 16.0 16
261.09653 34.0 34
271.24719 19.0 19
279.07062 15.0 15
279.09549 46.0 46
279.11035 165.0 165
279.12869 15.0 15
280.10419 15.0 15
280.12628 18.0 18
281.10165 19.0 19
300.20251 19.0 19
330.25473 15.0 15
343.26816 22.0 22
354.25159 17.0 17
358.27582 18.0 18
363.30576 22.0 22
367.62427 17.0 17
382.34534 28.0 28
391.33386 37.0 37
391.35321 23.0 23
392.32004 18.0 18
392.34509 19.0 19
398.90103 15.0 15
409.3428 135.0 135
409.37427 15.0 15
410.34818 62.0 62
411.35684 35.0 35
413.37454 24.0 24
425.34549 33.0 33
426.33923 35.0 35
427.35779 17.0 17
437.30963 15.0 15
437.33478 273.0 273
437.35358 138.0 138
438.32684 80.0 80
438.34406 184.0 184
438.37149 22.0 22
455.34534 452.0 452
455.39008 29.0 29
456.35223 90.0 90
456.37317 75.0 75
457.38626 20.0 20
458.36017 22.0 22
473.39182 15.0 15
474.03323 15.0 15
474.36401 16.0 16
497.33972 18.0 18
547.38336 20.0 20
559.41394 20.0 20
565.36426 22.0 22
565.40613 18.0 18
566.39923 18.0 18
571.414 18.0 18
583.39087 46.0 46
584.3764 19.0 19
587.35474 17.0 17
587.39258 16.0 16
587.40924 18.0 18
601.41418 65.0 65
601.448 16.0 16
603.41455 31.0 31
606.40063 41.0 41
607.37402 18.0 18
619.38666 35.0 35
619.42322 190.0 190
620.38806 18.0 18
620.41119 18.0 18
620.43439 15.0 15
733.44977 18.0 18
751.40381 21.0 21
751.46643 1000.0 999
//
