ACCESSION: MSBNK-RIKEN-PR310396
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: Annotation level-1

CH$NAME: alpha-Hederin
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₁H₆₆O₁₂
CH$EXACT_MASS: 750.967
CH$SMILES: CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
CH$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)
CH$LINK: INCHIKEY KEOITPILCOILGM-UHFFFAOYSA-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 7.96
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 751.4627

PK$SPLASH: splash10-0pbi-0241901300-112dab5596dae6bcd417
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  76.04355 22.0 20
  112.25614 17.0 15
  113.06177 28.0 25
  115.04004 56.0 50
  129.06123 20.0 18
  133.0462 26.0 23
  133.1048 20.0 18
  134.10988 20.0 18
  135.11673 24.0 21
  137.06483 20.0 18
  139.04709 28.0 25
  139.09952 27.0 24
  143.04332 26.0 23
  147.05307 18.0 16
  147.06035 43.0 38
  147.06923 20.0 18
  149.13528 45.0 40
  163.14334 20.0 18
  175.155 17.0 15
  177.15865 18.0 16
  179.07312 21.0 19
  187.15047 19.0 17
  187.16745 19.0 17
  188.15973 22.0 20
  189.16454 90.0 80
  190.16182 48.0 43
  191.18097 41.0 37
  192.19421 21.0 19
  195.17462 18.0 16
  196.17592 20.0 18
  201.15881 18.0 16
  201.1739 17.0 15
  202.17374 17.0 15
  203.16725 19.0 17
  203.18242 57.0 51
  204.17613 28.0 25
  205.15379 20.0 18
  207.17812 80.0 71
  213.07727 51.0 46
  215.16362 22.0 20
  215.18166 19.0 17
  218.67764 17.0 15
  219.19249 29.0 26
  221.20245 21.0 19
  225.06703 18.0 16
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  226.08037 21.0 19
  227.18654 17.0 15
  239.18761 17.0 15
  242.6283 21.0 19
  243.08615 80.0 71
  243.21104 19.0 17
  247.15695 20.0 18
  247.1796 41.0 37
  250.69783 18.0 16
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  273.17575 28.0 25
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  409.35162 190.0 170
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  456.34357 173.0 154
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  583.40253 37.0 33
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  588.38879 19.0 17
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  605.4032 36.0 32
  619.41046 184.0 164
  619.44885 71.0 63
  620.38208 18.0 16
  620.41815 157.0 140
  621.44092 20.0 18
  737.19232 23.0 21
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  751.46283 1119.0 999
  751.52338 17.0 15
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//