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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03422

Hinokitiol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03422
RECORD_TITLE: Hinokitiol; 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: 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$SPLASH: splash10-014i-1900000000-53819fc43e210fcf2d7e
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  54.6 2.01 2
  54.7 3.33 3
  54.8 5.35 5
  54.9 7.65 7
  55.0 9.42 9
  55.1 10.12 10
  55.2 9.73 9
  55.3 8.34 8
  55.4 6.02 6
  55.5 3.19 3
  90.6 2.08 2
  90.7 3.64 3
  90.8 5.87 5
  90.9 8.06 8
  91.0 9.34 9
  91.1 9.48 9
  91.2 8.76 8
  91.3 7.27 7
  91.4 4.94 4
  91.5 2.28 2
  118.7 2.19 2
  118.8 3.59 3
  118.9 5.23 5
  119.0 6.61 6
  119.1 7.24 7
  119.2 7.0 6
  119.3 6.0 5
  119.4 4.39 4
  119.5 2.43 2
  122.5 2.32 2
  122.6 4.04 4
  122.7 7.33 7
  122.8 11.76 11
  122.9 15.75 15
  123.0 17.77 17
  123.1 17.65 17
  123.2 16.15 16
  123.3 13.47 13
  123.4 9.4 9
  123.5 4.66 4
  123.6 1.01 1
  149.6 2.99 2
  149.7 4.92 4
  149.8 8.06 8
  149.9 11.5 11
  150.0 14.15 14
  150.1 15.44 15
  150.2 15.15 15
  150.3 12.97 12
  150.4 8.93 8
  150.5 4.23 4
  164.3 1.3 1
  164.4 3.55 3
  164.5 7.41 7
  164.6 14.27 14
  164.7 27.03 27
  164.8 47.29 47
  164.9 71.37 71
  165.0 90.99 90
  165.1 100.0 99
  165.2 98.52 98
  165.3 88.58 88
  165.4 69.53 69
  165.5 42.49 42
  165.6 15.82 15
  165.7 0.31 0
//

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