ACCESSION: MSBNK-RIKEN_NPDepo-NGA00426
RECORD_TITLE: 8-Acetylharpagide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-014i-0900000000-74819c29932a71f9d6ad
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  148.5 3.1 3
  148.6 4.95 4
  148.7 7.78 7
  148.8 10.91 10
  148.9 13.21 13
  149.0 14.22 14
  149.1 14.22 14
  149.2 13.14 13
  149.3 10.53 10
  149.4 6.71 6
  149.5 3.27 3
  166.1 0.46 0
  166.2 2.45 2
  166.3 5.71 5
  166.4 8.24 8
  166.5 9.13 9
  166.6 12.71 12
  166.7 26.25 26
  166.8 51.03 50
  166.9 78.2 78
  167.0 96.16 96
  167.1 100.0 99
  167.2 91.48 91
  167.3 73.38 73
  167.4 48.58 48
  167.5 23.16 23
  167.6 5.34 5
//