ACCESSION: MSBNK-RIKEN-PR301878
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$SPLASH: splash10-0udi-0000302900-c4de134f1ff18d9b66bf
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  213.07912 6.0 6
  244.58458 6.0 6
  279.08627 6.0 6
  279.10068 19.0 19
  279.11069 21.0 21
  297.11383 7.0 7
  392.50375 6.0 6
  409.33612 6.0 6
  409.35217 6.0 6
  437.32056 6.0 6
  437.34293 50.0 50
  437.35532 19.0 19
  438.29031 6.0 6
  438.34827 23.0 23
  439.34042 11.0 11
  439.50031 6.0 6
  442.51547 6.0 6
  454.24509 5.0 5
  455.3483 180.0 180
  456.30133 5.0 5
  456.35361 28.0 28
  457.37894 6.0 6
  473.34308 5.0 5
  473.3645 6.0 6
  474.37045 23.0 23
  490.39603 6.0 6
  497.54486 8.0 8
  507.33548 6.0 6
  508.35229 14.0 14
  533.27618 7.0 7
  547.34491 6.0 6
  565.39056 11.0 11
  566.40039 6.0 6
  569.38751 9.0 9
  583.38599 8.0 8
  584.40875 17.0 17
  587.40173 6.0 6
  601.41071 31.0 31
  602.43713 5.0 5
  605.38403 5.0 5
  605.40601 12.0 12
  619.35956 5.0 5
  619.37531 9.0 9
  619.41986 122.0 122
  620.41803 84.0 84
  621.3576 7.0 7
  621.42578 9.0 9
  621.44934 5.0 5
  639.99042 6.0 6
  654.26404 7.0 7
  679.41504 10.0 10
  749.97333 6.0 6
  750.8927 5.0 5
  751.21515 6.0 6
  751.46155 1000.0 999
//