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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00547

Germbudine or Neogermbudine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00547
RECORD_TITLE: Germbudine or Neogermbudine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, [595-64-2] (Neogermbudine), Veratrum alkaloids

CH$NAME: Germbudine or Neogermbudine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C37H59NO12
CH$EXACT_MASS: 709.8823
CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)C2C(CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O
CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1
CH$LINK: INCHIKEY LWSPRPDSPCBAKK-WNERTKKASA-N
CH$LINK: PUBCHEM CID:16396458

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000000900-95f7d4e596c5a4ff6008
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  709.2 1.29 1
  709.3 2.53 2
  709.4 4.6 4
  709.5 7.81 7
  709.6 12.65 12
  709.7 20.1 20
  709.8 31.55 31
  709.9 47.62 47
  710.0 66.68 66
  710.1 84.66 84
  710.2 96.89 96
  710.3 100.0 99
  710.4 92.52 92
  710.5 74.99 74
  710.6 50.69 50
  710.7 26.05 26
  710.8 7.92 7
  710.9 0.02 0
//

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