ACCESSION: MSBNK-RIKEN_NPDepo-NGA02279
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; 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: 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$SPLASH: splash10-001i-2910000000-15f5bf9c89ca60dcf99b
PK$NUM_PEAK: 412
PK$PEAK: m/z int. rel.int.
  66.6 1.11 1
  66.7 2.94 2
  66.8 5.42 5
  66.9 6.82 6
  67.0 6.6 6
  67.1 6.35 6
  67.2 7.32 7
  67.3 8.33 8
  67.4 7.38 7
  67.5 4.51 4
  80.4 3.47 3
  80.5 4.06 4
  80.6 9.34 9
  80.7 22.1 22
  80.8 39.32 39
  80.9 53.74 53
  81.0 60.16 60
  81.1 59.55 59
  81.2 55.83 55
  81.3 49.29 49
  81.4 36.85 36
  81.5 19.51 19
  81.6 5.04 5
  90.4 1.84 1
  90.5 3.26 3
  90.6 6.12 6
  90.7 10.98 10
  90.8 18.11 18
  90.9 26.11 26
  91.0 31.04 31
  91.1 29.18 29
  91.2 21.14 21
  91.3 11.6 11
  91.4 4.77 4
  92.3 0.64 0
  92.4 2.56 2
  92.5 7.57 7
  92.6 14.94 14
  92.7 21.85 21
  92.8 25.81 25
  92.9 27.3 27
  93.0 28.86 28
  93.1 30.7 30
  93.2 29.27 29
  93.3 21.84 21
  93.4 11.09 11
  93.5 2.72 2
  94.3 0.33 0
  94.4 1.83 1
  94.5 5.95 5
  94.6 10.65 10
  94.7 13.17 13
  94.8 13.53 13
  94.9 15.1 15
  95.0 20.08 20
  95.1 25.63 25
  95.2 26.21 26
  95.3 19.87 19
  95.4 10.41 10
  95.5 3.18 3
  96.8 4.4 4
  96.9 7.75 7
  97.0 11.82 11
  97.1 14.03 14
  97.2 12.6 12
  97.3 8.33 8
  97.4 3.89 3
  104.2 1.02 1
  104.3 2.91 2
  104.4 5.74 5
  104.5 8.36 8
  104.6 10.81 10
  104.7 15.43 15
  104.8 23.72 23
  104.9 32.04 32
  105.0 34.46 34
  105.1 30.39 30
  105.2 24.96 24
  105.3 20.96 20
  105.4 16.03 16
  105.5 8.78 8
  105.6 2.72 2
  106.4 1.67 1
  106.5 3.22 3
  106.6 7.68 7
  106.7 16.47 16
  106.8 27.04 27
  106.9 34.04 34
  107.0 35.18 35
  107.1 33.49 33
  107.2 31.8 31
  107.3 28.52 28
  107.4 21.29 21
  107.5 11.7 11
  107.6 3.88 3
  108.5 2.29 2
  108.6 4.77 4
  108.7 8.27 8
  108.8 11.58 11
  108.9 13.24 13
  109.0 12.43 12
  109.1 9.63 9
  109.2 6.48 6
  109.3 4.43 4
  116.5 3.1 3
  116.6 5.5 5
  116.7 8.71 8
  116.8 10.04 10
  116.9 8.49 8
  118.4 1.56 1
  118.5 3.53 3
  118.6 6.12 6
  118.7 7.76 7
  118.8 7.7 7
  118.9 7.08 7
  119.0 7.49 7
  119.1 8.8 8
  119.2 9.31 9
  119.3 7.84 7
  119.4 4.93 4
  120.6 3.07 3
  120.7 4.28 4
  120.8 6.59 6
  120.9 9.05 9
  121.0 10.02 10
  121.1 9.39 9
  121.2 8.45 8
  121.3 7.45 7
  121.4 5.49 5
  121.5 2.77 2
  122.2 1.07 1
  122.3 3.25 3
  122.4 6.49 6
  122.5 10.7 10
  122.6 15.34 15
  122.7 19.48 19
  122.8 22.03 22
  122.9 23.24 23
  123.0 24.9 24
  123.1 28.48 28
  123.2 32.76 32
  123.3 33.19 33
  123.4 25.88 25
  123.5 13.09 13
  123.6 2.31 2
  128.7 2.11 2
  128.8 5.03 5
  128.9 7.75 7
  129.0 8.01 8
  129.1 5.56 5
  129.2 2.49 2
  130.4 1.15 1
  130.5 2.91 2
  130.6 7.69 7
  130.7 15.48 15
  130.8 22.46 22
  130.9 24.14 24
  131.0 20.82 20
  131.1 16.62 16
  131.2 13.52 13
  131.3 10.09 10
  131.4 5.68 5
  131.5 2.02 2
  132.0 0.95 0
  132.1 2.54 2
  132.2 5.54 5
  132.3 8.28 8
  132.4 9.55 9
  132.5 10.06 10
  132.6 12.45 12
  132.7 20.69 20
  132.8 38.54 38
  132.9 64.74 64
  133.0 89.41 89
  133.1 100.0 99
  133.2 92.74 92
  133.3 74.44 74
  133.4 52.84 52
  133.5 31.09 31
  133.6 11.98 11
  133.7 1.13 1
  140.6 1.09 1
  140.7 3.13 3
  140.8 6.38 6
  140.9 9.01 9
  141.0 9.68 9
  141.1 8.63 8
  141.2 6.77 6
  141.3 4.55 4
  142.0 2.59 2
  142.1 4.13 4
  142.2 5.81 5
  142.3 6.17 6
  142.4 5.43 5
  142.5 4.96 4
  142.6 9.1 9
  142.7 19.06 19
  142.8 30.52 30
  142.9 35.85 35
  143.0 32.14 32
  143.1 26.0 25
  143.2 25.38 25
  143.3 28.25 28
  143.4 25.64 25
  143.5 15.09 15
  143.6 3.9 3
  144.4 0.89 0
  144.5 2.74 2
  144.6 7.87 7
  144.7 13.92 13
  144.8 17.37 17
  144.9 17.27 17
  145.0 15.3 15
  145.1 12.75 12
  145.2 9.93 9
  145.3 7.45 7
  145.4 5.88 5
  145.5 4.33 4
  148.5 1.98 1
  148.6 3.65 3
  148.7 5.27 5
  148.8 6.11 6
  148.9 5.9 5
  149.0 4.87 4
  149.1 3.68 3
  149.2 3.0 2
  149.3 2.87 2
  149.4 2.68 2
  149.5 2.04 2
  149.6 1.25 1
  149.7 0.79 0
  149.8 0.72 0
  149.9 0.79 0
  150.0 0.81 0
  150.1 0.75 0
  150.2 0.75 0
  150.3 1.03 1
  150.4 1.95 1
  150.5 3.29 3
  150.6 4.46 4
  150.7 5.7 5
  150.8 8.79 8
  150.9 15.73 15
  151.0 26.15 26
  151.1 36.47 36
  151.2 41.34 41
  151.3 36.93 36
  151.4 24.49 24
  151.5 10.33 10
  151.6 1.02 1
  154.6 2.49 2
  154.7 4.96 4
  154.8 8.66 8
  154.9 12.01 11
  155.0 13.52 13
  155.1 13.82 13
  155.2 14.19 14
  155.3 13.81 13
  155.4 10.78 10
  155.5 5.73 5
  155.6 1.65 1
  156.5 1.2 1
  156.6 4.12 4
  156.7 9.73 9
  156.8 15.8 15
  156.9 18.23 18
  157.0 15.81 15
  157.1 12.78 12
  157.2 13.63 13
  157.3 16.42 16
  157.4 15.39 15
  157.5 9.32 9
  157.6 2.85 2
  158.7 2.65 2
  158.8 4.31 4
  158.9 7.31 7
  159.0 10.67 10
  159.1 12.72 12
  159.2 12.4 12
  159.3 9.94 9
  159.4 6.45 6
  159.5 3.16 3
  167.6 3.13 3
  167.7 4.62 4
  167.8 8.23 8
  167.9 11.94 11
  168.0 12.83 12
  168.1 10.49 10
  168.2 7.55 7
  168.3 5.98 5
  172.4 2.22 2
  172.5 6.26 6
  172.6 12.41 12
  172.7 18.09 18
  172.8 22.19 22
  172.9 27.15 27
  173.0 34.55 34
  173.1 41.11 41
  173.2 41.88 41
  173.3 35.45 35
  173.4 24.42 24
  173.5 12.75 12
  173.6 3.97 3
  182.3 1.06 1
  182.4 3.02 3
  182.5 5.66 5
  182.6 9.06 9
  182.7 15.73 15
  182.8 27.71 27
  182.9 42.69 42
  183.0 56.0 55
  183.1 65.25 65
  183.2 69.5 69
  183.3 65.38 65
  183.4 49.88 49
  183.5 27.25 27
  183.6 7.77 7
  183.7 0.07 0
  186.5 1.78 1
  186.6 5.18 5
  186.7 8.96 8
  186.8 10.29 10
  186.9 8.32 8
  188.6 1.99 1
  188.7 3.6 3
  188.8 5.22 5
  188.9 5.56 5
  189.0 4.42 4
  189.1 3.15 3
  189.2 3.1 3
  189.3 3.92 3
  189.4 4.15 4
  189.5 3.13 3
  189.6 1.64 1
  189.7 0.73 0
  189.8 0.61 0
  189.9 0.79 0
  190.0 0.91 0
  190.1 0.94 0
  190.2 0.91 0
  190.3 0.85 0
  190.4 0.76 0
  190.5 0.72 0
  190.6 0.91 0
  190.7 1.67 1
  190.8 3.15 3
  190.9 4.8 4
  191.0 5.57 5
  191.1 4.84 4
  191.2 3.09 3
  192.6 2.57 2
  192.7 5.2 5
  192.8 8.23 8
  192.9 10.04 10
  193.0 9.46 9
  193.1 6.86 6
  193.2 3.82 3
  195.8 2.02 2
  195.9 3.66 3
  196.0 5.37 5
  196.1 6.57 6
  196.2 6.98 6
  196.3 6.42 6
  196.4 4.81 4
  196.5 2.66 2
  200.2 0.51 0
  200.3 2.04 2
  200.4 5.64 5
  200.5 10.97 10
  200.6 17.39 17
  200.7 25.67 25
  200.8 37.22 37
  200.9 49.87 49
  201.0 56.36 56
  201.1 51.88 51
  201.2 41.44 41
  201.3 33.54 33
  201.4 28.59 28
  201.5 20.81 20
  201.6 9.65 9
  201.7 1.5 1
  210.4 1.25 1
  210.5 2.94 2
  210.6 5.25 5
  210.7 7.7 7
  210.8 10.14 10
  210.9 12.0 11
  211.0 12.05 12
  211.1 9.81 9
  211.2 6.34 6
  211.3 3.28 3
  218.6 2.91 2
  218.7 4.67 4
  218.8 7.04 7
  218.9 10.17 10
  219.0 13.5 13
  219.1 15.34 15
  219.2 13.94 13
  219.3 9.41 9
  219.4 4.23 4
  228.5 3.35 3
  228.6 4.05 4
  228.7 6.27 6
  228.8 13.06 13
  228.9 23.58 23
  229.0 32.09 32
  229.1 33.86 33
  229.2 30.85 30
  229.3 27.07 27
  229.4 21.88 21
  229.5 13.32 13
  229.6 4.27 4
//