ACCESSION: MSBNK-RIKEN_NPDepo-NGA02280
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; 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: SubCategory_DNP: Sesquiterpenoids

CH$NAME: 1alpha-Hydroxy-1-desoxotamirin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₂₀O₄
CH$EXACT_MASS: 264.3243
CH$SMILES: C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C/[C@@H](O)C12
CH$IUPAC: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14?/m0/s1
CH$LINK: CAS 60362-95-0
CH$LINK: CHEMSPIDER 8168554
CH$LINK: INCHIKEY KNEQPJSDSYNUHP-FPTOJPCGSA-N
CH$LINK: COMPTOX DTXSID50433869
CH$LINK: PUBCHEM CID:9992972

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$SPLASH: splash10-001i-6900000000-df61a17b5055b0d6489e
PK$NUM_PEAK: 395
PK$PEAK: m/z int. rel.int.
  54.5 2.6 2
  54.6 4.5 4
  54.7 7.43 7
  54.8 10.21 10
  54.9 11.97 11
  55.0 13.0 12
  55.1 13.56 13
  55.2 12.49 12
  55.3 8.9 8
  55.4 4.3 4
  66.3 2.74 2
  66.4 4.16 4
  66.5 5.62 5
  66.6 8.31 8
  66.7 13.88 13
  66.8 21.79 21
  66.9 28.22 28
  67.0 29.63 29
  67.1 26.97 26
  67.2 23.82 23
  67.3 21.04 21
  67.4 16.38 16
  67.5 9.29 9
  67.6 2.94 2
  68.8 3.78 3
  68.9 5.29 5
  69.0 8.5 8
  69.1 11.76 11
  69.2 12.57 12
  69.3 9.73 9
  69.4 4.9 4
  69.5 1.2 1
  70.8 1.84 1
  70.9 3.59 3
  71.0 5.11 5
  71.1 5.01 5
  71.2 3.31 3
  77.0 4.35 4
  77.1 5.74 5
  77.2 8.54 8
  77.3 10.1 10
  77.4 8.52 8
  77.5 5.0 4
  77.6 2.16 2
  78.4 1.07 1
  78.5 2.04 2
  78.6 5.34 5
  78.7 10.94 10
  78.8 16.76 16
  78.9 20.28 20
  79.0 21.18 21
  79.1 20.9 20
  79.2 19.48 19
  79.3 15.56 15
  79.4 9.43 9
  79.5 3.71 3
  80.1 1.48 1
  80.2 2.55 2
  80.3 6.59 6
  80.4 13.61 13
  80.5 21.25 21
  80.6 27.56 27
  80.7 35.28 35
  80.8 50.13 50
  80.9 72.02 71
  81.0 91.71 91
  81.1 100.0 99
  81.2 95.35 95
  81.3 79.48 79
  81.4 53.7 53
  81.5 24.34 24
  81.6 3.31 3
  82.7 1.37 1
  82.8 2.9 2
  82.9 4.82 4
  83.0 6.0 5
  83.1 5.75 5
  83.2 4.33 4
  83.3 2.57 2
  90.1 0.51 0
  90.2 1.56 1
  90.3 5.31 5
  90.4 10.93 10
  90.5 16.63 16
  90.6 21.73 21
  90.7 29.96 29
  90.8 44.91 44
  90.9 62.64 62
  91.0 73.0 72
  91.1 71.34 71
  91.2 62.84 62
  91.3 52.36 52
  91.4 38.11 38
  91.5 19.79 19
  91.6 4.37 4
  92.3 2.55 2
  92.4 4.01 4
  92.5 7.03 7
  92.6 13.29 13
  92.7 23.63 23
  92.8 34.6 34
  92.9 40.06 40
  93.0 38.81 38
  93.1 36.68 36
  93.2 37.02 36
  93.3 34.67 34
  93.4 24.44 24
  93.5 10.39 10
  93.6 0.91 0
  94.5 1.39 1
  94.6 2.88 2
  94.7 7.13 7
  94.8 13.56 13
  94.9 20.28 20
  95.0 25.35 25
  95.1 26.9 26
  95.2 23.46 23
  95.3 15.79 15
  95.4 7.48 7
  95.5 2.42 2
  96.3 2.32 2
  96.4 3.59 3
  96.5 5.05 5
  96.6 6.15 6
  96.7 6.61 6
  96.8 6.51 6
  96.9 5.81 5
  97.0 4.41 4
  102.7 1.7 1
  102.8 2.99 2
  102.9 4.1 4
  103.0 4.49 4
  103.1 4.15 4
  103.2 3.33 3
  104.2 1.17 1
  104.3 2.43 2
  104.4 4.43 4
  104.5 8.24 8
  104.6 16.62 16
  104.7 32.02 31
  104.8 51.91 51
  104.9 67.9 67
  105.0 73.85 73
  105.1 72.91 72
  105.2 70.26 70
  105.3 62.47 62
  105.4 43.62 43
  105.5 18.88 18
  105.6 1.3 1
  106.4 1.84 1
  106.5 2.14 2
  106.6 5.18 5
  106.7 13.46 13
  106.8 23.93 23
  106.9 30.58 30
  107.0 32.52 32
  107.1 34.43 34
  107.2 37.76 37
  107.3 37.14 37
  107.4 28.24 28
  107.5 14.54 14
  107.6 3.65 3
  108.6 2.12 2
  108.7 3.63 3
  108.8 5.95 5
  108.9 8.15 8
  109.0 9.0 8
  109.1 8.01 8
  109.2 5.81 5
  109.3 3.58 3
  116.5 0.97 0
  116.6 2.23 2
  116.7 5.64 5
  116.8 11.2 11
  116.9 16.91 16
  117.0 20.94 20
  117.1 23.12 23
  117.2 23.28 23
  117.3 19.89 19
  117.4 12.76 12
  117.5 5.19 5
  117.6 1.43 1
  118.3 1.43 1
  118.4 2.92 2
  118.5 4.82 4
  118.6 6.13 6
  118.7 6.61 6
  118.8 7.36 7
  118.9 9.14 9
  119.0 10.96 10
  119.1 11.31 11
  119.2 10.07 10
  119.3 7.97 7
  119.4 5.42 5
  119.5 2.84 2
  122.5 1.88 1
  122.6 4.65 4
  122.7 9.41 9
  122.8 14.61 14
  122.9 17.49 17
  123.0 16.77 16
  123.1 14.8 14
  123.2 14.48 14
  123.3 14.79 14
  123.4 12.35 12
  123.5 6.91 6
  123.6 1.97 1
  126.3 0.74 0
  126.4 1.99 1
  126.5 4.67 4
  126.6 7.25 7
  126.7 7.57 7
  126.8 5.32 5
  126.9 2.45 2
  127.5 2.98 2
  127.6 4.16 4
  127.7 5.56 5
  127.8 7.26 7
  127.9 10.11 10
  128.0 13.99 13
  128.1 16.81 16
  128.2 16.36 16
  128.3 12.46 12
  128.4 7.25 7
  128.7 3.53 3
  128.8 5.27 5
  128.9 6.1 6
  129.0 6.59 6
  129.1 7.0 6
  129.2 6.65 6
  129.3 5.25 5
  129.4 3.41 3
  130.5 3.5 3
  130.6 5.4 5
  130.7 12.08 12
  130.8 21.48 21
  130.9 28.77 28
  131.0 31.15 31
  131.1 29.12 29
  131.2 24.08 24
  131.3 17.13 17
  131.4 9.9 9
  131.5 4.73 4
  132.4 1.62 1
  132.5 3.14 3
  132.6 7.1 7
  132.7 14.78 14
  132.8 23.82 23
  132.9 30.53 30
  133.0 32.24 32
  133.1 29.28 29
  133.2 24.34 24
  133.3 19.71 19
  133.4 15.15 15
  133.5 9.53 9
  133.6 3.83 3
  140.4 2.02 2
  140.5 4.03 4
  140.6 5.68 5
  140.7 5.77 5
  140.8 5.0 4
  140.9 5.12 5
  141.0 6.61 6
  141.1 8.01 8
  141.2 7.68 7
  141.3 5.48 5
  141.6 1.84 1
  141.7 3.77 3
  141.8 7.31 7
  141.9 11.06 11
  142.0 13.14 13
  142.1 13.26 13
  142.2 12.7 12
  142.3 12.14 12
  142.4 11.83 11
  142.5 13.22 13
  142.6 17.22 17
  142.7 21.69 21
  142.8 24.49 24
  142.9 27.24 27
  143.0 32.13 32
  143.1 37.07 37
  143.2 37.8 37
  143.3 32.79 32
  143.4 23.59 23
  143.5 12.86 12
  143.6 4.07 4
  144.5 1.66 1
  144.6 4.97 4
  144.7 10.07 10
  144.8 15.98 15
  144.9 21.39 21
  145.0 24.74 24
  145.1 24.67 24
  145.2 21.12 21
  145.3 15.4 15
  145.4 9.24 9
  145.5 4.22 4
  150.9 2.0 1
  151.0 3.4 3
  151.1 4.88 4
  151.2 4.93 4
  151.3 3.33 3
  152.4 0.75 0
  152.5 1.7 1
  152.6 5.25 5
  152.7 10.52 10
  152.8 14.21 14
  152.9 13.52 13
  153.0 9.53 9
  153.1 5.69 5
  153.2 3.75 3
  154.5 0.98 0
  154.6 2.58 2
  154.7 6.82 6
  154.8 12.82 12
  154.9 18.27 18
  155.0 21.01 20
  155.1 21.17 21
  155.2 20.2 20
  155.3 18.06 18
  155.4 13.6 13
  155.5 7.53 7
  155.6 2.57 2
  156.7 2.16 2
  156.8 3.85 3
  156.9 7.41 7
  157.0 12.41 12
  157.1 17.43 17
  157.2 20.04 20
  157.3 18.05 18
  157.4 12.07 12
  157.5 5.92 5
  158.5 3.07 3
  158.6 5.09 5
  158.7 7.9 7
  158.8 10.58 10
  158.9 12.33 12
  159.0 12.49 12
  159.1 11.0 10
  159.2 8.69 8
  159.3 6.5 6
  159.4 4.56 4
  159.5 2.72 2
  162.7 1.71 1
  162.8 3.11 3
  162.9 4.36 4
  163.0 4.45 4
  163.1 3.28 3
  167.4 3.2 3
  167.5 3.95 3
  167.6 8.27 8
  167.7 14.29 14
  167.8 18.0 17
  167.9 19.34 19
  168.0 20.92 20
  168.1 23.51 23
  168.2 24.69 24
  168.3 22.5 22
  168.4 17.44 17
  168.5 11.2 11
  168.6 5.78 5
  172.6 0.79 0
  172.7 3.37 3
  172.8 10.49 10
  172.9 19.65 19
  173.0 26.1 26
  173.1 26.74 26
  173.2 22.23 22
  173.3 15.19 15
  173.4 8.1 8
  173.5 3.4 3
  182.5 1.58 1
  182.6 2.7 2
  182.7 7.82 7
  182.8 15.51 15
  182.9 22.37 22
  183.0 25.91 25
  183.1 26.42 26
  183.2 25.01 24
  183.3 21.34 21
  183.4 14.97 14
  183.5 7.57 7
  183.6 2.31 2
  200.6 0.9 0
  200.7 2.18 2
  200.8 4.66 4
  200.9 7.03 7
  201.0 7.64 7
  201.1 6.68 6
  201.2 6.02 6
  201.3 6.58 6
  201.4 6.93 6
  201.5 5.52 5
  201.6 2.95 2
//