ACCESSION: MSBNK-RIKEN_NPDepo-NGA00425
RECORD_TITLE: 8-Acetylharpagide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014j-0900000000-dd61ef2bf48319099802
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  92.5 2.84 2
  92.6 4.5 4
  92.7 8.55 8
  92.8 14.48 14
  92.9 19.49 19
  93.0 21.04 21
  93.1 19.06 19
  93.2 15.06 15
  93.3 10.23 10
  93.4 5.51 5
  93.5 1.93 1
  94.8 2.25 2
  94.9 3.55 3
  95.0 4.87 4
  95.1 5.36 5
  95.2 4.48 4
  95.3 2.74 2
  120.3 1.25 1
  120.4 3.24 3
  120.5 6.73 6
  120.6 10.92 10
  120.7 14.21 14
  120.8 16.01 15
  120.9 17.48 17
  121.0 19.46 19
  121.1 20.55 20
  121.2 18.67 18
  121.3 13.87 13
  121.4 8.26 8
  121.5 3.88 3
  138.7 2.34 2
  138.8 3.72 3
  138.9 5.81 5
  139.0 7.77 7
  139.1 8.15 8
  139.2 6.41 6
  139.3 3.64 3
  148.2 1.31 1
  148.3 2.9 2
  148.4 5.77 5
  148.5 10.0 9
  148.6 16.43 16
  148.7 26.48 26
  148.8 42.6 42
  148.9 64.38 64
  149.0 84.38 84
  149.1 91.2 91
  149.2 79.1 79
  149.3 53.39 53
  149.4 25.89 25
  149.5 6.64 6
  149.6 0.56 0
  166.2 0.89 0
  166.3 1.84 1
  166.4 5.04 5
  166.5 11.77 11
  166.6 23.54 23
  166.7 40.15 40
  166.8 60.65 60
  166.9 81.36 81
  167.0 96.28 96
  167.1 100.0 99
  167.2 89.69 89
  167.3 66.32 66
  167.4 36.63 36
  167.5 11.65 11
  167.6 0.81 0
//