ACCESSION: MSBNK-RIKEN_NPDepo-NGA03424
RECORD_TITLE: Hinokitiol; 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: Origin: Plant
COMMENT: Formula(Parent): C10H12O2
COMMENT: Bottle Name:Hinokitiol
COMMENT: PRIME Parent Name:Hinokitiol
COMMENT: PRIME in-house No.:S0323
COMMENT: SubCategory_DNP: Monoterpenoids, Tropolone monoterpenoids

CH$NAME: beta-Thujaplicin
CH$NAME: beta.-Thujaplicine
CH$NAME: 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
CH$NAME: 4-Isopropyltropolon
CH$NAME: Hinokitiol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.2059
CH$SMILES: CC(C)c1cccc(O)c(=O)c1
CH$IUPAC: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
CH$LINK: CAS 499-44-5
CH$LINK: CHEMSPIDER 3485 72538
CH$LINK: INCHIKEY FUWUEFKEXZQKKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6043911
CH$LINK: PUBCHEM CID:3611

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$SPLASH: splash10-014i-0900000000-3349549e26e21986714a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  164.2 0.56 0
  164.3 2.08 2
  164.4 4.68 4
  164.5 8.03 8
  164.6 13.71 13
  164.7 25.7 25
  164.8 46.11 46
  164.9 70.6 70
  165.0 90.51 90
  165.1 100.0 99
  165.2 99.13 99
  165.3 89.31 89
  165.4 69.85 69
  165.5 42.55 42
  165.6 15.97 15
  165.7 0.35 0
//