ACCESSION: MSBNK-RIKEN_NPDepo-NGA03421
RECORD_TITLE: Hinokitiol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000w-3900000000-89adef0e9752a892e0a4
PK$NUM_PEAK: 283
PK$PEAK: m/z int. rel.int.
  54.3 2.34 2
  54.4 4.37 4
  54.5 6.75 6
  54.6 10.43 10
  54.7 17.39 17
  54.8 27.94 27
  54.9 38.97 38
  55.0 46.69 46
  55.1 49.79 49
  55.2 48.5 48
  55.3 41.93 41
  55.4 29.6 29
  55.5 14.77 14
  55.6 3.33 3
  64.5 1.59 1
  64.6 2.79 2
  64.7 4.84 4
  64.8 7.58 7
  64.9 9.98 9
  65.0 11.05 11
  65.1 10.91 10
  65.2 10.27 10
  65.3 9.09 9
  65.4 6.8 6
  65.7 3.05 3
  65.8 5.72 5
  65.9 9.09 9
  66.0 12.16 12
  66.1 13.94 13
  66.2 13.45 13
  66.3 10.65 10
  66.4 6.88 6
  66.7 3.6 3
  66.8 6.17 6
  66.9 9.15 9
  67.0 11.25 11
  67.1 11.97 11
  67.2 11.44 11
  67.3 9.63 9
  67.4 6.57 6
  67.5 3.14 3
  76.4 3.76 3
  76.5 4.87 4
  76.6 8.19 8
  76.7 14.94 14
  76.8 24.39 24
  76.9 33.37 33
  77.0 38.84 38
  77.1 40.52 40
  77.2 39.27 39
  77.3 34.27 34
  77.4 24.55 24
  77.5 12.91 12
  77.8 6.73 6
  77.9 10.2 10
  78.0 12.1 12
  78.1 12.73 12
  78.2 12.37 12
  78.3 10.6 10
  78.4 7.6 7
  78.7 4.34 4
  78.8 6.38 6
  78.9 8.91 8
  79.0 11.24 11
  79.1 12.78 12
  79.2 12.87 12
  79.3 10.93 10
  79.4 7.19 7
  79.5 3.12 3
  80.7 2.75 2
  80.8 4.84 4
  80.9 6.77 6
  81.0 7.64 7
  81.1 7.46 7
  81.2 6.77 6
  81.3 5.71 5
  81.4 4.03 4
  90.1 0.47 0
  90.2 1.78 1
  90.3 4.85 4
  90.4 8.94 8
  90.5 12.68 12
  90.6 17.47 17
  90.7 28.5 28
  90.8 49.4 49
  90.9 75.38 75
  91.0 94.99 94
  91.1 99.85 99
  91.2 89.79 89
  91.3 68.8 68
  91.4 41.78 41
  91.5 16.21 16
  91.6 0.5 0
  92.7 1.44 1
  92.8 3.3 3
  92.9 5.47 5
  93.0 6.96 6
  93.1 7.63 7
  93.2 7.84 7
  93.3 7.43 7
  93.7 5.16 5
  93.8 9.47 9
  93.9 14.33 14
  94.0 17.71 17
  94.1 18.68 18
  94.2 17.21 17
  94.3 13.67 13
  94.4 9.05 9
  94.7 5.0 4
  94.8 8.07 8
  94.9 11.09 11
  95.0 12.84 12
  95.1 13.05 13
  95.2 11.96 11
  95.3 9.68 9
  95.4 6.4 6
  95.5 2.92 2
  102.4 1.58 1
  102.5 3.19 3
  102.6 5.98 5
  102.7 10.66 10
  102.8 17.42 17
  102.9 24.56 24
  103.0 29.19 29
  103.1 29.98 29
  103.2 28.21 28
  103.3 25.39 25
  103.6 17.32 17
  103.7 26.89 26
  103.8 45.85 45
  103.9 66.67 66
  104.0 80.65 80
  104.1 84.68 84
  104.2 80.35 80
  104.3 68.4 68
  104.4 48.59 48
  104.5 25.23 25
  104.6 7.58 7
  104.8 6.17 6
  104.9 12.55 12
  105.0 15.89 15
  105.1 15.63 15
  105.2 13.52 13
  105.3 10.64 10
  105.4 7.06 7
  105.5 3.21 3
  106.6 2.43 2
  106.7 4.41 4
  106.8 7.33 7
  106.9 10.37 10
  107.0 12.45 12
  107.1 12.96 12
  107.2 12.1 12
  107.3 10.13 10
  107.4 7.09 7
  107.5 3.52 3
  114.7 2.52 2
  114.8 3.88 3
  114.9 5.23 5
  115.0 6.2 6
  115.1 6.6 6
  115.2 6.36 6
  115.3 5.41 5
  115.4 3.73 3
  116.6 1.7 1
  116.7 3.47 3
  116.8 6.2 6
  116.9 8.71 8
  117.0 10.08 10
  117.1 10.69 10
  117.2 11.11 11
  117.3 10.57 10
  117.4 7.96 7
  117.5 3.95 3
  118.5 1.82 1
  118.6 2.95 2
  118.7 5.42 5
  118.8 8.78 8
  118.9 11.73 11
  119.0 13.36 13
  119.1 13.84 13
  119.2 13.63 13
  119.3 12.42 12
  119.4 9.53 9
  119.5 5.32 5
  119.6 1.55 1
  120.8 3.3 3
  120.9 4.47 4
  121.0 5.64 5
  121.1 6.63 6
  121.2 7.14 7
  121.3 7.08 7
  121.4 6.87 6
  121.5 7.39 7
  121.6 10.11 10
  121.7 16.76 16
  121.8 27.27 27
  121.9 38.13 38
  122.0 44.52 44
  122.1 44.7 44
  122.2 40.42 40
  122.3 33.4 33
  122.4 24.48 24
  122.6 16.22 16
  122.7 25.9 25
  122.8 43.03 42
  122.9 60.12 60
  123.0 70.28 70
  123.1 71.59 71
  123.2 65.77 65
  123.3 53.75 53
  123.4 35.78 35
  123.5 16.07 16
  123.6 2.01 2
  130.3 1.8 1
  130.4 3.27 3
  130.5 6.07 6
  130.6 11.66 11
  130.7 21.32 21
  130.8 34.17 34
  130.9 46.23 46
  131.0 52.9 52
  131.1 53.08 53
  131.2 48.99 48
  131.3 41.87 41
  131.4 30.97 30
  131.5 18.03 18
  131.7 8.5 8
  131.8 14.83 14
  131.9 22.05 22
  132.0 25.95 25
  132.1 26.44 26
  132.2 25.49 25
  132.3 23.96 23
  132.5 18.31 18
  132.6 19.99 19
  132.7 30.63 30
  132.8 49.16 49
  132.9 68.96 68
  133.0 82.69 82
  133.1 86.69 86
  133.2 80.93 80
  133.3 66.51 66
  133.4 45.33 45
  133.5 22.38 22
  133.6 5.0 4
  148.2 1.19 1
  148.3 3.24 3
  148.4 6.5 6
  148.5 10.48 10
  148.6 17.08 17
  148.7 30.68 30
  148.8 52.71 52
  148.9 77.08 77
  149.0 94.45 94
  149.1 100.0 99
  149.2 94.12 94
  149.3 78.0 77
  149.4 54.01 53
  149.5 29.88 29
  149.7 20.73 20
  149.8 37.39 37
  149.9 55.78 55
  150.0 66.84 66
  150.1 68.78 68
  150.2 64.39 64
  150.3 54.75 54
  150.4 38.88 38
  150.5 19.51 19
  150.6 4.07 4
  164.4 2.19 2
  164.5 3.53 3
  164.6 5.23 5
  164.7 7.86 7
  164.8 12.68 12
  164.9 19.77 19
  165.0 26.76 26
  165.1 30.75 30
  165.2 30.69 30
  165.3 27.02 26
  165.4 20.2 20
  165.5 11.42 11
  165.6 3.57 3
//