ACCESSION: MSBNK-RIKEN_NPDepo-NGA03147
RECORD_TITLE: 8-hydroxy-2-oxo-1(10),3-guaiadiene-12,6-olide, Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : Sesquiterpenoids

CH$NAME: 8-hydroxy-2-oxo-1(10),3-guaiadiene-12,6-olide, Ac
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₇H₂₀O₅
CH$EXACT_MASS: 304.346
CH$SMILES: CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)C12
CH$IUPAC: InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15?,16+/m0/s1
CH$LINK: INCHIKEY QONYNSMAVSRIRD-SHVWVCQGSA-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+H]+

PK$SPLASH: splash10-0002-0090000000-7599601e51542c5a153e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  198.8 2.79 2
  198.9 4.09 4
  199.0 5.25 5
  199.1 5.89 5
  199.2 5.93 5
  199.3 5.49 5
  199.4 4.45 4
  199.5 2.79 2
  244.3 0.9 0
  244.4 3.33 3
  244.5 8.06 8
  244.6 15.72 15
  244.7 27.66 27
  244.8 45.05 45
  244.9 66.28 66
  245.0 85.95 85
  245.1 98.1 98
  245.2 100.0 99
  245.3 91.48 91
  245.4 72.52 72
  245.5 45.52 45
  245.6 18.54 18
  245.7 1.39 1
//