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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00778

Harpagide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00778
RECORD_TITLE: Harpagide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Harpagide monoterpenoids

CH$NAME: Harpagide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C15H24O10
CH$EXACT_MASS: 364.3525
CH$SMILES: C[C@]1(O)CC(O)C2(O)C=COC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21
CH$IUPAC: InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7?,8-,9+,10-,11?,12?,13?,14+,15?/m1/s1
CH$LINK: CAS 6926-08-5
CH$LINK: CHEMSPIDER 3866787
CH$LINK: INCHIKEY XUWSHXDEJOOIND-RKYOIMIWSA-N

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+Na]+

PK$SPLASH: splash10-000i-0009000000-4d500598b746209a33d6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  386.1 0.95 0
  386.2 2.73 2
  386.3 5.26 5
  386.4 7.85 7
  386.5 10.36 10
  386.6 15.37 15
  386.7 27.07 27
  386.8 47.15 47
  386.9 70.92 70
  387.0 90.25 90
  387.1 100.0 99
  387.2 98.44 98
  387.3 83.46 83
  387.4 55.55 55
  387.5 23.92 23
  387.6 2.2 2
//

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