ACCESSION: MSBNK-RIKEN-PR305419
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$SPLASH: splash10-00dj-1300931800-49342c5fb3489091eede
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  59.01513 34.0 34
  87.01286 17.0 17
  89.02145 116.0 116
  89.02781 20.0 20
  101.02041 26.0 26
  101.02647 31.0 31
  103.03515 13.0 13
  103.04192 15.0 15
  111.00941 15.0 15
  113.02393 17.0 17
  115.03905 18.0 18
  119.0255 18.0 18
  119.03474 51.0 51
  126.67261 13.0 13
  127.03548 14.0 14
  131.03416 191.0 191
  137.01003 13.0 13
  143.03047 13.0 13
  149.04126 42.0 42
  163.06029 39.0 39
  176.0224 15.0 15
  205.06747 17.0 17
  205.07684 20.0 20
  371.12714 17.0 17
  373.4162 13.0 13
  375.7691 15.0 15
  378.20609 15.0 15
  423.32599 77.0 77
  423.36832 20.0 20
  424.33218 31.0 31
  425.34427 15.0 15
  439.3219 46.0 46
  451.32629 16.0 16
  471.29254 13.0 13
  471.34894 1000.0 999
  471.38937 38.0 38
  471.45181 19.0 19
  472.34824 169.0 169
  472.36679 57.0 57
  473.3439 15.0 15
  473.36264 26.0 26
  518.53381 13.0 13
  525.37311 16.0 16
  538.05371 14.0 14
  542.35266 15.0 15
  585.37921 273.0 273
  585.39813 86.0 86
  586.38483 97.0 97
  587.36798 15.0 15
  603.36493 17.0 17
  603.39966 66.0 66
  603.41699 39.0 39
  604.3938 30.0 30
  604.42212 13.0 13
  605.38617 13.0 13
  605.4082 15.0 15
  646.4093 14.0 14
  749.44861 879.0 878
  750.3902 18.0 18
  750.4472 199.0 199
  750.47095 140.0 140
  751.45044 75.0 75
  752.42279 14.0 14
  752.45117 31.0 31
  752.47888 16.0 16
  754.68127 18.0 18
//