ACCESSION: MSBNK-RIKEN-PR305413
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$SMILES: CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
CH$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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.937383
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 795.45363045183

PK$SPLASH: splash10-00ds-1100721900-b42f020d4c3cca97db36
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  59.00969 32.0 32
  59.01316 59.0 59
  85.03255 16.0 16
  89.02208 198.0 198
  91.03133 18.0 18
  101.02464 70.0 70
  103.03829 45.0 45
  119.03178 16.0 16
  131.02692 54.0 54
  131.03682 50.0 50
  149.04115 17.0 17
  149.05006 17.0 17
  163.05424 18.0 18
  241.98122 17.0 17
  247.07848 16.0 16
  268.05414 16.0 16
  303.04495 16.0 16
  423.30862 19.0 19
  423.32312 73.0 73
  424.32269 16.0 16
  425.32742 16.0 16
  440.34152 17.0 17
  471.34744 1000.0 999
  472.32684 16.0 16
  472.35342 177.0 177
  473.3371 28.0 28
  473.35321 22.0 22
  474.37741 17.0 17
  526.35474 19.0 19
  585.31793 16.0 16
  585.37622 156.0 156
  585.40662 17.0 17
  586.37317 103.0 103
  586.39514 134.0 134
  586.45587 28.0 28
  587.39319 22.0 22
  588.37469 16.0 16
  588.39417 21.0 21
  600.92334 16.0 16
  603.39423 162.0 162
  604.39148 16.0 16
  606.41864 16.0 16
  749.44562 768.0 767
  749.46375 317.0 317
  750.45343 401.0 401
  750.49023 72.0 72
  751.44952 34.0 34
  751.4743 63.0 63
  752.45874 17.0 17
//