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MassBank Record: PS088003

4-Isopropyltropolon, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, Hinokitiol, beta-Thujaplicin, beta.-Thujaplicine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS088003
RECORD_TITLE: 4-Isopropyltropolon, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, Hinokitiol, beta-Thujaplicin, beta.-Thujaplicine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 085-06251.
COMMENT: PRIMe compound in-house ID S0323
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 4-Isopropyltropolon
CH$NAME: 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
CH$NAME: Hinokitiol
CH$NAME: beta-Thujaplicin
CH$NAME: beta.-Thujaplicine
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Monoterpenoid CLASS3 Hinokitiol
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.204
CH$SMILES: CC(C)C1=CC(=O)C(=CC=C1)O
CH$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: KEGG C09904
CH$LINK: PUBCHEM CID:3611
CH$LINK: INCHIKEY FUWUEFKEXZQKKA-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 165.18

PK$SPLASH: splash10-0n90-3900000000-dc825fbcde42cfdeee65
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.0 2464.0 48
  42.0 2406.0 47
  43.0 8513.0 166
  54.0 7450.0 145
  55.0 28446.0 555
  77.0 2145.0 42
  79.0 1765.0 34
  90.0 4330.0 85
  91.0 14452.0 282
  93.0 1863.0 36
  95.0 2636.0 51
  103.0 2730.0 53
  104.0 9417.0 184
  107.0 2396.0 47
  109.0 1818.0 35
  119.0 3599.0 70
  121.0 2677.0 52
  122.0 9457.0 185
  123.0 18152.0 354
  131.0 4000.0 78
  132.0 4056.0 79
  133.0 7669.0 150
  148.0 3063.0 60
  149.0 19836.0 387
  150.0 30313.0 592
  161.0 2136.0 42
  162.0 2423.0 47
  163.0 10229.0 200
  164.0 22386.0 437
  165.0 51163.0 999
  166.0 2487.0 49
//

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