ACCESSION: MSBNK-RIKEN_NPDepo-NGA03423
RECORD_TITLE: Hinokitiol; 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: 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$SPLASH: splash10-014i-0900000000-5d2c8f70dd1ef34d8763
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  164.2 0.57 0
  164.3 2.39 2
  164.4 5.25 5
  164.5 8.4 8
  164.6 13.17 13
  164.7 23.95 23
  164.8 43.87 43
  164.9 69.15 69
  165.0 90.23 90
  165.1 100.0 99
  165.2 98.82 98
  165.3 89.62 89
  165.4 72.07 71
  165.5 46.24 46
  165.6 19.2 19
  165.7 1.41 1
//