ACCESSION: MSBNK-RIKEN_NPDepo-NGA03148
RECORD_TITLE: 8-hydroxy-2-oxo-1(10),3-guaiadiene-12,6-olide, Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0002-0091000000-8a7e4166cdcc7c3468d2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  244.3 0.66 0
  244.4 2.7 2
  244.5 7.21 7
  244.6 14.87 14
  244.7 26.76 26
  244.8 44.1 44
  244.9 65.66 65
  245.0 85.92 85
  245.1 98.38 98
  245.2 100.0 99
  245.3 90.43 90
  245.4 69.86 69
  245.5 41.81 41
  245.6 15.44 15
  245.7 0.48 0
  304.6 1.9 1
  304.7 3.37 3
  304.8 5.53 5
  304.9 8.29 8
  305.0 11.04 11
  305.1 13.0 12
  305.2 13.75 13
  305.3 13.05 13
  305.4 10.58 10
  305.5 6.56 6
  305.6 2.44 2
//