ACCESSION: MSBNK-RIKEN-PR301874
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: splash10-0udi-0000204900-0c8a26b5b55ce45c6b06
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
147.05591 8.0 8
147.07014 6.0 6
147.07715 8.0 8
159.05743 9.0 9
177.06136 6.0 6
177.16492 6.0 6
189.16235 8.0 8
203.1693 5.0 5
208.17792 6.0 6
243.09242 12.0 12
249.09142 9.0 9
279.11313 48.0 48
280.0928 8.0 8
280.10419 8.0 8
297.11215 6.0 6
398.31766 6.0 6
403.41769 6.0 6
409.34503 6.0 6
418.45193 7.0 7
425.35187 12.0 12
427.34943 6.0 6
437.31015 7.0 7
437.34012 27.0 27
437.35962 26.0 26
438.3309 6.0 6
439.0704 6.0 6
450.24545 5.0 5
455.35391 110.0 110
456.35666 17.0 17
456.38638 6.0 6
457.34308 6.0 6
457.37845 10.0 10
474.34521 6.0 6
474.37216 30.0 30
503.13229 8.0 8
507.35391 6.0 6
517.25293 10.0 10
546.54218 8.0 8
565.36755 6.0 6
565.41406 8.0 8
565.49341 7.0 7
585.72021 6.0 6
588.3952 6.0 6
601.19226 6.0 6
601.38782 5.0 5
601.42737 8.0 8
601.44794 5.0 5
602.39685 6.0 6
602.42535 6.0 6
605.37103 8.0 8
605.4054 25.0 25
606.42291 6.0 6
609.31854 6.0 6
619.36102 6.0 6
619.4223 203.0 203
619.4588 29.0 29
620.40015 27.0 27
620.42859 38.0 38
620.47107 6.0 6
621.39752 6.0 6
621.42731 19.0 19
621.43872 40.0 40
621.47827 6.0 6
622.43915 5.0 5
700.40796 6.0 6
715.44415 16.0 16
733.43854 5.0 5
749.43427 7.0 7
751.46521 1000.0 999
//
