ACCESSION: MSBNK-RIKEN_NPDepo-NGA02277
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?/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$SPLASH: splash10-0fb9-0590000000-2021df6d161a3a49ea62
PK$NUM_PEAK: 297
PK$PEAK: m/z int. rel.int.
  80.7 2.67 2
  80.8 4.32 4
  80.9 7.69 7
  81.0 11.45 11
  81.1 12.99 12
  81.2 11.1 11
  81.3 7.18 7
  81.4 3.54 3
  90.7 1.56 1
  90.8 3.68 3
  90.9 5.89 5
  91.0 6.96 6
  91.1 6.37 6
  91.2 4.58 4
  91.3 2.58 2
  92.5 2.39 2
  92.6 3.37 3
  92.7 4.46 4
  92.8 5.56 5
  92.9 6.04 6
  93.0 5.49 5
  93.1 4.54 4
  93.2 3.96 3
  93.3 3.49 3
  93.4 2.49 2
  94.7 0.97 0
  94.8 2.34 2
  94.9 4.29 4
  95.0 5.9 5
  95.1 6.28 6
  95.2 5.26 5
  95.3 3.43 3
  96.5 1.51 1
  96.6 2.84 2
  96.7 3.98 3
  96.8 4.15 4
  96.9 3.56 3
  97.0 3.25 3
  97.1 3.52 3
  97.2 3.47 3
  97.3 2.46 2
  104.7 1.6 1
  104.8 3.44 3
  104.9 6.05 6
  105.0 8.24 8
  105.1 8.59 8
  105.2 6.99 6
  105.3 4.74 4
  105.4 2.95 2
  106.3 1.62 1
  106.4 2.52 2
  106.5 3.89 3
  106.6 5.36 5
  106.7 6.17 6
  106.8 5.84 5
  106.9 5.0 4
  107.0 4.75 4
  107.1 5.26 5
  107.2 5.6 5
  107.3 4.91 4
  107.4 3.28 3
  122.4 1.94 1
  122.5 3.28 3
  122.6 5.71 5
  122.7 8.54 8
  122.8 10.9 10
  122.9 12.23 12
  123.0 12.52 12
  123.1 12.23 12
  123.2 11.59 11
  123.3 9.97 9
  123.4 6.95 6
  123.5 3.44 3
  130.5 1.69 1
  130.6 3.13 3
  130.7 5.04 5
  130.8 6.68 6
  130.9 7.48 7
  131.0 7.26 7
  131.1 6.23 6
  131.2 4.84 4
  131.3 3.5 3
  132.4 1.74 1
  132.5 3.28 3
  132.6 5.67 5
  132.7 11.44 11
  132.8 20.53 20
  132.9 31.69 31
  133.0 43.0 42
  133.1 52.09 52
  133.2 55.15 55
  133.3 48.43 48
  133.4 32.76 32
  133.5 14.94 14
  133.6 2.77 2
  142.4 0.68 0
  142.5 2.2 2
  142.6 4.62 4
  142.7 6.97 6
  142.8 9.0 8
  142.9 11.32 11
  143.0 13.7 13
  143.1 14.7 14
  143.2 13.33 13
  143.3 10.01 9
  143.4 5.93 5
  143.5 2.4 2
  144.3 1.34 1
  144.4 2.56 2
  144.5 3.64 3
  144.6 4.0 3
  144.7 3.93 3
  144.8 4.0 3
  144.9 4.18 4
  145.0 4.16 4
  145.1 4.21 4
  145.2 4.62 4
  145.3 4.77 4
  145.4 3.84 3
  145.5 2.14 2
  150.4 0.5 0
  150.5 2.28 2
  150.6 5.6 5
  150.7 10.45 10
  150.8 17.41 17
  150.9 26.34 26
  151.0 34.96 34
  151.1 40.39 40
  151.2 40.99 40
  151.3 35.89 35
  151.4 25.22 25
  151.5 12.3 12
  151.6 2.69 2
  156.5 0.35 0
  156.6 1.49 1
  156.7 4.26 4
  156.8 7.61 7
  156.9 9.49 9
  157.0 9.15 9
  157.1 8.01 8
  157.2 7.43 7
  157.3 6.81 6
  157.4 5.01 5
  157.5 2.47 2
  158.5 1.74 1
  158.6 3.12 3
  158.7 4.39 4
  158.8 4.78 4
  158.9 4.41 4
  159.0 4.21 4
  159.1 4.59 4
  159.2 4.86 4
  159.3 4.25 4
  159.4 2.83 2
  160.5 1.48 1
  160.6 3.26 3
  160.7 4.74 4
  160.8 4.74 4
  160.9 3.4 3
  172.4 0.96 0
  172.5 2.7 2
  172.6 5.48 5
  172.7 9.09 9
  172.8 13.91 13
  172.9 18.92 18
  173.0 21.83 21
  173.1 21.54 21
  173.2 19.26 19
  173.3 16.14 16
  173.4 11.89 11
  173.5 6.66 6
  173.6 2.2 2
  182.3 0.94 0
  182.4 3.19 3
  182.5 7.1 7
  182.6 12.0 11
  182.7 17.07 17
  182.8 22.89 22
  182.9 30.5 30
  183.0 38.73 38
  183.1 44.68 44
  183.2 46.64 46
  183.3 44.06 44
  183.4 35.6 35
  183.5 21.66 21
  183.6 7.52 7
  183.7 0.3 0
  184.7 2.34 2
  184.8 3.49 3
  184.9 4.81 4
  185.0 5.9 5
  185.1 6.48 6
  185.2 6.38 6
  185.3 5.41 5
  185.4 3.7 3
  188.5 1.18 1
  188.6 2.77 2
  188.7 5.17 5
  188.8 7.04 7
  188.9 7.18 7
  189.0 6.03 6
  189.1 5.23 5
  189.2 5.29 5
  189.3 5.04 5
  189.4 3.58 3
  192.8 1.38 1
  192.9 3.21 3
  193.0 4.99 4
  193.1 5.16 5
  193.2 3.51 3
  200.3 0.4 0
  200.4 0.46 0
  200.5 6.23 6
  200.6 20.36 20
  200.7 39.0 38
  200.8 56.39 56
  200.9 70.12 70
  201.0 80.51 80
  201.1 87.46 87
  201.2 90.61 90
  201.3 88.53 88
  201.4 76.59 76
  201.5 52.16 52
  201.6 22.79 22
  201.7 2.4 2
  202.6 0.96 0
  202.7 2.69 2
  202.8 4.71 4
  202.9 5.59 5
  203.0 4.78 4
  203.1 3.18 3
  210.6 1.3 1
  210.7 3.75 3
  210.8 8.26 8
  210.9 13.6 13
  211.0 18.02 18
  211.1 20.06 20
  211.2 18.63 18
  211.3 13.69 13
  211.4 7.13 7
  211.5 1.95 1
  218.3 0.79 0
  218.4 2.64 2
  218.5 5.31 5
  218.6 8.17 8
  218.7 11.49 11
  218.8 16.27 16
  218.9 22.14 22
  219.0 27.58 27
  219.1 32.06 32
  219.2 35.08 35
  219.3 33.55 33
  219.4 24.67 24
  219.5 11.51 11
  219.6 1.58 1
  228.3 0.69 0
  228.4 3.03 3
  228.5 9.15 9
  228.6 19.67 19
  228.7 33.52 33
  228.8 48.07 48
  228.9 62.12 62
  229.0 76.77 76
  229.1 91.32 91
  229.2 99.99 99
  229.3 94.9 94
  229.4 73.23 73
  229.5 41.71 41
  229.6 13.38 13
  229.7 0.1 0
  246.2 1.12 1
  246.3 2.22 2
  246.4 4.21 4
  246.5 8.31 8
  246.6 14.81 14
  246.7 23.66 23
  246.8 35.82 35
  246.9 52.25 52
  247.0 69.46 69
  247.1 79.58 79
  247.2 77.07 76
  247.3 62.78 62
  247.4 41.51 41
  247.5 19.62 19
  247.6 4.35 4
  264.6 1.53 1
  264.7 3.8 3
  264.8 11.32 11
  264.9 24.46 24
  265.0 39.37 39
  265.1 50.09 50
  265.2 53.94 53
  265.3 51.94 51
  265.4 44.04 43
  265.5 29.5 29
  265.6 12.37 12
  265.7 0.95 0
//