ACCESSION: MSBNK-RIKEN_NPDepo-NGA00427
RECORD_TITLE: 8-Acetylharpagide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-014i-0900000000-03b28cf1f2978ba8e492
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  148.5 1.83 1
  148.6 3.32 3
  148.7 4.88 4
  148.8 5.98 5
  148.9 6.37 6
  149.0 6.26 6
  149.1 5.83 5
  149.2 5.01 5
  149.3 3.71 3
  166.1 1.63 1
  166.2 3.12 3
  166.3 5.56 5
  166.4 8.51 8
  166.5 11.74 11
  166.6 17.53 17
  166.7 30.2 30
  166.8 51.36 51
  166.9 75.81 75
  167.0 94.12 94
  167.1 100.0 99
  167.2 93.33 93
  167.3 76.3 76
  167.4 51.26 51
  167.5 24.05 24
  167.6 4.95 4
  328.6 0.65 0
  328.7 2.15 2
  328.8 4.61 4
  328.9 6.77 6
  329.0 7.24 7
  329.1 6.11 6
//