ACCESSION: MSBNK-RIKEN-PR305421
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$SPLASH: splash10-0fka-1200812900-cd174e7b85ce9043b0fc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  57.03034 18.0 18
  59.01086 104.0 104
  89.02162 158.0 158
  96.6243 24.0 24
  101.01282 18.0 18
  101.02208 102.0 102
  102.03108 18.0 18
  103.03606 26.0 26
  113.02385 40.0 40
  119.03442 21.0 21
  131.0321 79.0 79
  131.03851 18.0 18
  149.04607 37.0 37
  251.59976 28.0 28
  307.99863 20.0 20
  375.29596 26.0 26
  423.31863 79.0 79
  424.31491 20.0 20
  424.33569 20.0 20
  425.33188 21.0 21
  439.3053 19.0 19
  446.80957 20.0 20
  454.3403 20.0 20
  463.14288 43.0 43
  470.35046 23.0 23
  471.3465 1000.0 999
  471.43674 20.0 20
  472.35678 133.0 133
  473.34079 79.0 79
  474.34903 21.0 21
  541.36548 24.0 24
  585.37244 203.0 203
  586.37488 91.0 91
  603.35358 19.0 19
  603.38293 123.0 123
  603.41156 108.0 108
  604.38776 41.0 41
  604.40521 90.0 90
  651.73889 21.0 21
  749.44849 922.0 921
  749.49023 62.0 62
  750.21222 18.0 18
  750.40314 18.0 18
  750.45386 398.0 398
  750.95563 28.0 28
  751.45496 80.0 80
  752.4787 20.0 20
  794.38098 27.0 27
//