ACCESSION: MSBNK-RIKEN-PR301880
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: splash10-0zg0-0241902400-1c0e87c536a9c46fdde2
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
81.02503 20.0 20
85.02888 14.0 14
88.24525 15.0 15
97.0051 15.0 15
109.10237 39.0 39
111.04501 14.0 14
111.05155 14.0 14
111.07516 19.0 19
112.04855 15.0 15
115.03233 22.0 22
115.04042 73.0 73
129.05519 34.0 34
147.06248 70.0 70
149.13432 38.0 38
159.06039 18.0 18
163.14862 14.0 14
163.1588 16.0 16
165.07526 14.0 14
171.0618 15.0 15
171.07103 18.0 18
173.14041 16.0 16
177.15468 20.0 20
177.16296 25.0 25
187.15019 35.0 35
189.13832 15.0 15
189.16599 53.0 53
195.17055 14.0 14
199.14717 23.0 23
201.15352 14.0 14
201.16747 48.0 48
202.1241 16.0 16
202.1562 16.0 16
203.17255 30.0 30
203.18362 15.0 15
204.18147 20.0 20
205.0787 14.0 14
207.16458 16.0 16
207.17442 17.0 17
215.16687 18.0 18
215.18423 34.0 34
219.1436 14.0 14
225.06815 47.0 47
225.08609 39.0 39
226.09247 14.0 14
231.20731 20.0 20
233.16846 16.0 16
234.20033 16.0 16
243.08508 34.0 34
243.09554 21.0 21
243.21584 27.0 27
245.10057 22.0 22
245.19766 25.0 25
246.22604 16.0 16
247.16786 20.0 20
249.19321 17.0 17
251.01021 22.0 22
255.20418 32.0 32
259.17184 14.0 14
261.10553 18.0 18
261.16821 25.0 25
261.18527 16.0 16
267.20856 14.0 14
275.19666 21.0 21
278.1387 16.0 16
279.10785 223.0 223
279.12155 76.0 76
280.1153 34.0 34
290.19815 16.0 16
295.26813 15.0 15
295.47815 14.0 14
299.23297 16.0 16
301.22156 16.0 16
306.70499 25.0 25
311.22644 14.0 14
328.98355 15.0 15
343.2547 18.0 18
350.29129 24.0 24
355.26242 14.0 14
363.30118 25.0 25
381.25809 14.0 14
381.30209 25.0 25
389.34476 20.0 20
391.30399 22.0 22
391.3273 53.0 53
391.34262 20.0 20
392.25497 15.0 15
392.33682 20.0 20
393.35257 20.0 20
393.37146 14.0 14
397.30548 67.0 67
398.31082 15.0 15
399.33914 20.0 20
407.33871 32.0 32
408.34894 14.0 14
409.32272 15.0 15
409.33945 46.0 46
409.36279 18.0 18
410.30316 16.0 16
410.38507 19.0 19
411.3598 17.0 17
412.36917 50.0 50
420.33151 16.0 16
425.33234 54.0 54
427.35046 14.0 14
427.37613 18.0 18
428.36786 34.0 34
436.31665 16.0 16
437.31815 70.0 70
437.3385 269.0 269
437.35477 247.0 247
438.34177 233.0 233
439.32834 14.0 14
439.36285 14.0 14
441.35522 17.0 17
442.67972 16.0 16
455.2988 15.0 15
455.35217 539.0 538
456.34756 232.0 232
456.37143 71.0 71
457.35049 48.0 48
466.33609 14.0 14
474.35861 31.0 31
479.25354 15.0 15
492.5853 18.0 18
514.76807 20.0 20
519.37927 16.0 16
538.39038 16.0 16
540.4079 16.0 16
547.36603 16.0 16
565.36676 15.0 15
565.40247 24.0 24
566.40192 24.0 24
569.39417 14.0 14
583.39087 20.0 20
584.41412 16.0 16
587.38599 14.0 14
587.40076 14.0 14
589.388 20.0 20
601.43445 18.0 18
605.4032 52.0 52
619.40631 106.0 106
619.43127 182.0 182
620.37476 29.0 29
620.42432 109.0 109
621.55579 16.0 16
661.73212 20.0 20
715.48535 29.0 29
733.42371 14.0 14
733.46747 16.0 16
751.46075 1000.0 999
//
