ACCESSION: MSBNK-RIKEN_NPDepo-NGA03146
RECORD_TITLE: 8-hydroxy-2-oxo-1(10),3-guaiadiene-12,6-olide, Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-1490000000-2b125b30563933461e16
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  68.5 1.67 1
  68.6 3.5 3
  68.7 6.36 6
  68.8 9.78 9
  68.9 12.71 12
  69.0 14.2 14
  69.1 14.1 14
  69.2 12.86 12
  69.3 10.76 10
  69.4 7.67 7
  69.5 3.96 3
  69.6 0.91 0
  160.8 2.04 2
  160.9 3.32 3
  161.0 4.42 4
  161.1 4.81 4
  161.2 4.55 4
  161.3 3.88 3
  161.4 2.84 2
  170.6 1.69 1
  170.7 2.9 2
  170.8 4.36 4
  170.9 5.89 5
  171.0 7.19 7
  171.1 7.86 7
  171.2 7.74 7
  171.3 6.97 6
  171.4 5.63 5
  171.5 3.85 3
  174.7 2.77 2
  174.8 4.19 4
  174.9 5.94 5
  175.0 7.34 7
  175.1 7.97 7
  175.2 7.89 7
  175.3 7.12 7
  175.4 5.43 5
  175.5 3.04 3
  188.6 1.74 1
  188.7 3.22 3
  188.8 5.44 5
  188.9 7.98 7
  189.0 10.12 10
  189.1 11.37 11
  189.2 11.74 11
  189.3 11.11 11
  189.4 9.08 9
  189.5 5.73 5
  189.6 2.24 2
  198.4 0.83 0
  198.5 2.02 2
  198.6 3.86 3
  198.7 6.5 6
  198.8 10.04 10
  198.9 14.16 14
  199.0 17.9 17
  199.1 20.26 20
  199.2 20.79 20
  199.3 19.29 19
  199.4 15.39 15
  199.5 9.46 9
  199.6 3.48 3
  216.5 1.34 1
  216.6 2.32 2
  216.7 3.66 3
  216.8 5.89 5
  216.9 9.04 9
  217.0 12.01 11
  217.1 13.49 13
  217.2 13.35 13
  217.3 12.35 12
  217.4 10.61 10
  217.5 7.64 7
  217.6 3.82 3
  244.3 1.34 1
  244.4 3.52 3
  244.5 8.19 8
  244.6 16.49 16
  244.7 28.75 28
  244.8 44.8 44
  244.9 63.89 63
  245.0 83.26 83
  245.1 97.34 97
  245.2 100.0 99
  245.3 88.23 88
  245.4 64.35 64
  245.5 35.86 35
  245.6 12.28 12
  245.7 0.93 0
//