ACCESSION: MSBNK-RIKEN_NPDepo-NGA00221
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?/m1/s1
CH$LINK: CAS 3162-56-9
CH$LINK: CHEMSPIDER 8168554
CH$LINK: INCHIKEY KNEQPJSDSYNUHP-LPQMCWESSA-N

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$SPLASH: splash10-001i-6900000000-bcba4c17d6e35a4f8549
PK$NUM_PEAK: 366
PK$PEAK: m/z int. rel.int.
  54.6 4.32 4
  54.7 5.47 5
  54.8 6.94 6
  54.9 8.89 8
  55.0 11.63 11
  55.1 14.93 14
  55.2 17.05 17
  55.3 15.58 15
  55.4 10.41 10
  55.5 4.58 4
  56.7 2.85 2
  56.8 5.22 5
  56.9 7.95 7
  57.0 9.58 9
  57.1 9.08 9
  57.2 6.7 6
  57.3 3.81 3
  66.4 3.38 3
  66.5 5.47 5
  66.6 10.7 10
  66.7 17.99 17
  66.8 24.22 24
  66.9 26.42 26
  67.0 23.64 23
  67.1 17.47 17
  67.2 10.81 10
  67.3 5.87 5
  67.4 3.03 3
  68.3 1.52 1
  68.4 3.3 3
  68.5 6.42 6
  68.6 9.54 9
  68.7 10.6 10
  68.8 8.9 8
  68.9 5.9 5
  69.0 3.5 3
  78.5 3.29 3
  78.6 5.59 5
  78.7 8.75 8
  78.8 12.05 12
  78.9 14.53 14
  79.0 15.37 15
  79.1 14.24 14
  79.2 11.53 11
  79.3 8.31 8
  79.4 5.46 5
  79.5 3.22 3
  80.0 1.9 1
  80.1 4.01 4
  80.2 7.27 7
  80.3 10.72 10
  80.4 13.0 12
  80.5 14.73 14
  80.6 21.04 21
  80.7 38.23 38
  80.8 64.24 64
  80.9 86.87 86
  81.0 97.26 97
  81.1 99.77 99
  81.2 99.86 99
  81.3 90.54 90
  81.4 63.56 63
  81.5 27.83 27
  81.6 3.01 3
  90.0 0.84 0
  90.1 2.23 2
  90.2 5.43 5
  90.3 9.87 9
  90.4 14.6 14
  90.5 21.09 21
  90.6 32.75 32
  90.7 49.13 49
  90.8 63.46 63
  90.9 70.07 69
  91.0 71.17 71
  91.1 70.94 70
  91.2 66.59 66
  91.3 52.41 52
  91.4 30.57 30
  91.5 10.89 10
  91.6 2.18 2
  92.0 1.11 1
  92.1 2.47 2
  92.2 4.76 4
  92.3 6.97 6
  92.4 8.39 8
  92.5 10.31 10
  92.6 14.47 14
  92.7 20.67 20
  92.8 27.0 26
  92.9 32.06 32
  93.0 36.46 36
  93.1 41.03 40
  93.2 43.61 43
  93.3 39.47 39
  93.4 26.96 26
  93.5 11.62 11
  93.6 1.86 1
  94.3 2.33 2
  94.4 4.53 4
  94.5 8.8 8
  94.6 14.66 14
  94.7 20.05 20
  94.8 22.65 22
  94.9 22.13 22
  95.0 21.17 21
  95.1 22.92 22
  95.2 26.47 26
  95.3 26.64 26
  95.4 19.93 19
  95.5 9.49 9
  95.6 1.79 1
  96.5 2.58 2
  96.6 5.28 5
  96.7 8.45 8
  96.8 10.36 10
  96.9 9.8 9
  97.0 7.29 7
  97.1 4.4 4
  104.2 0.89 0
  104.3 3.8 3
  104.4 10.1 10
  104.5 21.48 21
  104.6 37.76 37
  104.7 55.98 55
  104.8 69.4 69
  104.9 72.67 72
  105.0 67.9 67
  105.1 61.62 61
  105.2 55.36 55
  105.3 44.81 44
  105.4 28.3 28
  105.5 11.76 11
  105.6 2.28 2
  106.2 2.49 2
  106.3 4.41 4
  106.4 7.89 7
  106.5 13.21 13
  106.6 19.33 19
  106.7 23.51 23
  106.8 23.25 23
  106.9 20.06 20
  107.0 19.28 19
  107.1 23.54 23
  107.2 27.91 27
  107.3 25.35 25
  107.4 15.67 15
  107.5 5.59 5
  108.5 1.44 1
  108.6 2.67 2
  108.7 5.71 5
  108.8 10.04 10
  108.9 13.3 13
  109.0 13.13 13
  109.1 9.61 9
  109.2 5.17 5
  115.8 2.06 2
  115.9 3.79 3
  116.0 5.99 5
  116.1 7.32 7
  116.2 6.62 6
  116.6 4.87 4
  116.7 7.79 7
  116.8 11.21 11
  116.9 14.69 14
  117.0 17.05 17
  117.1 17.51 17
  117.2 16.71 16
  117.3 15.05 15
  117.4 11.77 11
  117.5 6.88 6
  117.6 2.5 2
  118.3 1.94 1
  118.4 3.37 3
  118.5 5.48 5
  118.6 7.68 7
  118.7 9.16 9
  118.8 9.62 9
  118.9 9.35 9
  119.0 8.6 8
  119.1 7.19 7
  119.2 5.07 5
  120.5 3.84 3
  120.6 5.3 5
  120.7 7.01 7
  120.8 8.14 8
  120.9 8.24 8
  121.0 7.81 7
  121.1 7.45 7
  121.2 6.83 6
  121.3 5.3 5
  121.4 3.13 3
  122.2 1.48 1
  122.3 2.85 2
  122.4 5.5 5
  122.5 8.53 8
  122.6 10.39 10
  122.7 10.9 10
  122.8 12.14 12
  122.9 15.59 15
  123.0 19.0 18
  123.1 18.21 18
  123.2 12.52 12
  123.3 5.76 5
  127.4 1.67 1
  127.5 5.21 5
  127.6 13.51 13
  127.7 23.81 23
  127.8 29.88 29
  127.9 28.12 28
  128.0 20.93 20
  128.1 13.01 12
  128.2 6.78 6
  128.3 2.76 2
  130.3 5.62 5
  130.4 8.97 8
  130.5 14.75 14
  130.6 21.12 21
  130.7 27.78 27
  130.8 35.6 35
  130.9 43.12 43
  131.0 46.26 46
  131.1 42.44 42
  131.2 33.23 33
  131.3 22.47 22
  131.4 13.88 13
  131.5 7.46 7
  131.6 3.2 3
  132.1 1.29 1
  132.2 3.0 2
  132.3 6.88 6
  132.4 11.93 11
  132.5 16.08 16
  132.6 18.3 18
  132.7 19.96 19
  132.8 23.26 23
  132.9 29.46 29
  133.0 38.32 38
  133.1 47.28 47
  133.2 50.96 50
  133.3 44.43 44
  133.4 28.83 28
  133.5 11.97 11
  133.6 1.63 1
  140.7 2.18 2
  140.8 5.7 5
  140.9 11.57 11
  141.0 16.41 16
  141.1 16.72 16
  141.2 12.71 12
  141.3 7.87 7
  141.6 6.04 6
  141.7 8.79 8
  141.8 11.31 11
  141.9 11.37 11
  142.4 8.95 8
  142.5 11.07 11
  142.6 18.05 18
  142.7 28.66 28
  142.8 37.13 37
  142.9 39.44 39
  143.0 37.02 36
  143.1 32.75 32
  143.2 26.65 26
  143.3 17.92 17
  143.4 8.7 8
  143.5 2.54 2
  144.4 2.75 2
  144.5 5.54 5
  144.6 9.6 9
  144.7 13.87 13
  144.8 15.95 15
  144.9 14.09 14
  145.0 9.41 9
  145.1 5.03 5
  147.0 2.82 2
  147.1 4.63 4
  147.2 7.07 7
  147.3 8.27 8
  147.4 6.97 6
  147.5 4.07 4
  152.7 3.17 3
  152.8 5.15 5
  152.9 6.97 6
  153.0 7.22 7
  153.1 5.44 5
  153.2 2.85 2
  154.3 1.76 1
  154.4 3.26 3
  154.5 7.5 7
  154.6 15.38 15
  154.7 25.36 25
  154.8 33.15 33
  154.9 35.15 35
  155.0 31.61 31
  155.1 25.79 25
  155.2 20.51 20
  155.3 16.39 16
  155.4 12.97 12
  155.5 8.8 8
  155.6 4.59 4
  156.4 1.99 1
  156.5 4.12 4
  156.6 7.42 7
  156.7 10.64 10
  156.8 12.55 12
  156.9 13.06 13
  157.0 12.51 12
  157.1 10.73 10
  157.2 7.68 7
  158.5 3.64 3
  158.6 5.84 5
  158.7 9.48 9
  158.8 12.62 12
  158.9 13.36 13
  159.0 11.52 11
  159.1 8.48 8
  159.2 5.64 5
  159.3 3.47 3
  167.5 4.16 4
  167.6 6.71 6
  167.7 11.7 11
  167.8 18.25 18
  167.9 24.38 24
  168.0 27.74 27
  168.1 26.86 26
  168.2 22.47 22
  168.3 16.76 16
  168.4 11.26 11
  168.5 6.6 6
  168.6 3.06 3
  172.6 1.86 1
  172.7 3.52 3
  172.8 6.23 6
  172.9 9.4 9
  173.0 12.08 12
  173.1 13.65 13
  173.2 13.84 13
  173.3 12.28 12
  173.4 8.93 8
  173.5 4.9 4
  182.4 2.27 2
  182.5 5.09 5
  182.6 10.37 10
  182.7 17.95 17
  182.8 25.92 25
  182.9 31.03 30
  183.0 30.8 30
  183.1 25.65 25
  183.2 18.43 18
  183.3 11.79 11
  183.4 6.65 6
  183.5 3.1 3
  195.6 1.11 1
  195.7 2.93 2
  195.8 6.77 6
  195.9 10.95 10
  196.0 12.16 12
  196.1 9.09 9
  196.2 4.25 4
  200.6 3.15 3
  200.7 4.43 4
  200.8 6.0 5
  200.9 7.09 7
  201.0 6.75 6
  201.1 4.92 4
//