ACCESSION: MSBNK-RIKEN-PR301881
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$SPLASH: splash10-0udi-0000203900-ebbd4b18aa54df325fa4
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  116.04133 8.0 8
  261.09897 6.0 6
  279.09177 8.0 8
  279.10861 25.0 25
  280.09335 5.0 5
  280.1235 6.0 6
  381.2778 6.0 6
  382.73743 6.0 6
  396.22006 8.0 8
  437.33188 12.0 12
  437.36127 19.0 19
  439.34113 6.0 6
  455.33588 34.0 34
  455.35492 56.0 56
  456.36014 70.0 70
  457.35193 6.0 6
  464.4278 6.0 6
  473.35229 8.0 8
  473.36761 20.0 20
  496.94427 5.0 5
  564.16138 7.0 7
  565.3681 6.0 6
  565.41058 17.0 17
  566.40485 6.0 6
  567.39142 7.0 7
  584.41211 5.0 5
  587.38049 5.0 5
  588.37494 7.0 7
  601.38788 7.0 7
  601.41388 17.0 17
  602.36023 7.0 7
  602.4248 10.0 10
  603.1012 5.0 5
  603.41412 8.0 8
  605.35211 13.0 13
  605.39502 8.0 8
  605.41504 6.0 6
  606.42352 13.0 13
  619.27917 6.0 6
  619.39569 29.0 29
  619.42004 156.0 156
  620.41718 38.0 38
  620.45966 9.0 9
  621.40948 6.0 6
  621.44702 22.0 22
  654.43475 6.0 6
  685.86371 8.0 8
  715.45776 7.0 7
  734.44397 6.0 6
  744.87805 6.0 6
  746.68616 6.0 6
  751.29047 8.0 8
  751.37054 5.0 5
  751.4624 1000.0 999
//