ACCESSION: MSBNK-RIKEN_NPDepo-NGA00224
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0ufr-1590000000-956d62366c42fa4be393
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  80.4 2.11 2
  80.5 3.3 3
  80.6 4.68 4
  80.7 6.48 6
  80.8 9.2 9
  80.9 12.65 12
  81.0 15.34 15
  81.1 15.53 15
  81.2 12.78 12
  81.3 8.27 8
  81.4 3.91 3
  92.5 3.39 3
  92.6 4.83 4
  92.7 7.08 7
  92.8 9.38 9
  92.9 10.3 10
  93.0 9.35 9
  93.1 7.4 7
  93.2 5.36 5
  93.3 3.45 3
  94.6 1.95 1
  94.7 3.77 3
  94.8 6.18 6
  94.9 7.81 7
  95.0 7.32 7
  95.1 5.03 5
  96.6 3.73 3
  96.7 5.6 5
  96.8 8.53 8
  96.9 10.67 10
  97.0 10.21 10
  97.1 7.18 7
  97.2 3.49 3
  106.8 5.4 5
  106.9 7.18 7
  107.0 8.91 8
  107.1 9.7 9
  107.2 8.68 8
  107.3 5.94 5
  107.4 2.89 2
  122.4 0.61 0
  122.5 2.65 2
  122.6 7.99 7
  122.7 15.09 15
  122.8 20.03 20
  122.9 20.01 19
  123.0 16.33 16
  123.1 12.86 12
  123.2 11.78 11
  123.3 11.64 11
  123.4 9.85 9
  123.5 6.03 6
  123.6 2.21 2
  132.4 2.18 2
  132.5 3.03 3
  132.6 6.28 6
  132.7 13.65 13
  132.8 23.31 23
  132.9 30.33 30
  133.0 32.63 32
  133.1 33.5 33
  133.2 35.03 34
  133.3 32.92 32
  133.4 23.09 23
  133.5 9.61 9
  133.6 1.01 1
  142.4 1.63 1
  142.5 3.87 3
  142.6 7.0 6
  142.7 9.46 9
  142.8 10.09 10
  142.9 9.84 9
  143.0 10.77 10
  143.1 12.89 12
  143.2 13.47 13
  143.3 10.49 10
  143.4 5.4 5
  143.5 1.37 1
  150.5 1.99 1
  150.6 3.88 3
  150.7 8.02 8
  150.8 14.76 14
  150.9 21.99 21
  151.0 26.75 26
  151.1 28.55 28
  151.2 28.54 28
  151.3 26.18 26
  151.4 19.85 19
  151.5 10.81 10
  151.6 3.32 3
  158.7 2.49 2
  158.8 4.31 4
  158.9 6.3 6
  159.0 7.51 7
  159.1 7.24 7
  159.2 5.6 5
  159.3 3.34 3
  172.5 0.85 0
  172.6 2.86 2
  172.7 7.51 7
  172.8 14.51 14
  172.9 21.18 21
  173.0 23.8 23
  173.1 20.98 20
  173.2 14.87 14
  173.3 8.62 8
  173.4 4.12 4
  182.4 2.56 2
  182.5 3.41 3
  182.6 5.88 5
  182.7 12.26 12
  182.8 21.54 21
  182.9 30.28 30
  183.0 36.54 36
  183.1 39.71 39
  183.2 37.41 37
  183.3 27.73 27
  183.4 14.17 14
  183.5 3.66 3
  186.9 4.47 4
  187.0 5.97 5
  187.1 7.43 7
  187.2 8.17 8
  187.3 7.65 7
  187.4 5.74 5
  187.5 3.17 3
  188.6 2.23 2
  188.7 4.68 4
  188.8 6.69 6
  188.9 6.8 6
  189.0 5.19 5
  189.1 3.37 3
  200.2 1.96 1
  200.3 4.31 4
  200.4 7.87 7
  200.5 11.75 11
  200.6 16.22 16
  200.7 24.57 24
  200.8 40.86 40
  200.9 64.15 64
  201.0 86.33 86
  201.1 98.82 98
  201.2 100.0 99
  201.3 91.92 91
  201.4 73.71 73
  201.5 45.64 45
  201.6 16.86 16
  201.7 0.62 0
  210.6 2.02 2
  210.7 3.46 3
  210.8 5.07 5
  210.9 6.65 6
  211.0 8.59 8
  211.1 10.88 10
  211.2 12.03 12
  211.3 10.37 10
  211.4 6.4 6
  211.5 2.55 2
  218.4 2.22 2
  218.5 3.55 3
  218.6 5.81 5
  218.7 9.71 9
  218.8 15.95 15
  218.9 23.08 23
  219.0 27.36 27
  219.1 26.35 26
  219.2 21.33 21
  219.3 15.05 15
  219.4 9.05 9
  219.5 4.05 4
  228.1 1.59 1
  228.2 4.19 4
  228.3 7.22 7
  228.4 8.32 8
  228.5 7.02 7
  228.6 7.49 7
  228.7 15.87 15
  228.8 34.1 34
  228.9 56.86 56
  229.0 74.97 74
  229.1 82.22 82
  229.2 78.34 78
  229.3 65.63 65
  229.4 46.03 45
  229.5 23.88 23
  229.6 6.73 6
  229.7 0.02 0
  246.4 2.07 2
  246.5 3.11 3
  246.6 6.79 6
  246.7 17.11 17
  246.8 33.11 33
  246.9 49.39 49
  247.0 59.62 59
  247.1 62.0 61
  247.2 58.96 58
  247.3 51.65 51
  247.4 38.76 38
  247.5 21.63 21
  247.6 6.57 6
  247.7 0.6 0
  264.5 0.71 0
  264.6 3.1 3
  264.7 8.61 8
  264.8 16.09 16
  264.9 23.05 23
  265.0 28.13 28
  265.1 31.38 31
  265.2 32.54 32
  265.3 30.53 30
  265.4 24.67 24
  265.5 15.93 15
  265.6 7.08 7
  265.7 1.2 1
//