ACCESSION: MSBNK-RIKEN_NPDepo-NGA00428
RECORD_TITLE: 8-Acetylharpagide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Harpagide monoterpenoids

CH$NAME: 8-Acetylharpagide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₇H₂₆O₁₁
CH$EXACT_MASS: 406.3902
CH$SMILES: CC(=O)O[C@@]1(C)CC(O)C2(O)C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21
CH$IUPAC: InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9?,10-,11+,12-,13?,14+,15?,16+,17?/m1/s1
CH$LINK: CAS 6926-14-3
CH$LINK: CHEMSPIDER 8154242 4572975
CH$LINK: INCHIKEY CAFTUQNGDROXEZ-VBOOVSNSSA-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+NH4]+

PK$SPLASH: splash10-014i-0902000000-f3fb324dffe9d1f27de0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  166.3 2.78 2
  166.4 3.97 3
  166.5 7.8 7
  166.6 18.61 18
  166.7 38.51 38
  166.8 63.9 63
  166.9 86.99 86
  167.0 100.0 99
  167.1 99.38 99
  167.2 87.18 87
  167.3 67.71 67
  167.4 44.2 44
  167.5 20.63 20
  167.6 3.42 3
  328.6 1.42 1
  328.7 3.95 3
  328.8 12.47 12
  328.9 25.36 25
  329.0 37.04 37
  329.1 41.83 41
  329.2 38.2 38
  329.3 28.68 28
  329.4 17.06 17
  329.5 7.0 6
  329.6 1.1 1
//