ACCESSION: MSBNK-RIKEN_NPDepo-NGA01318
RECORD_TITLE: Vulgarin; 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$NAME: Vulgarin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₂₀O₄
CH$EXACT_MASS: 264.3243
CH$SMILES: C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21
CH$IUPAC: InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9?,11-,12+,14-,15+/m0/s1
CH$LINK: CAS 3162-56-9
CH$LINK: CHEMSPIDER 85062
CH$LINK: INCHIKEY NGPDZEACIWDCKX-HWGYWFPYSA-N
CH$LINK: PUBCHEM CID:129895053

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$SPLASH: splash10-00e9-1920000000-2df043f98f445a773d6a
PK$NUM_PEAK: 331
PK$PEAK: m/z int. rel.int.
  68.5 3.82 3
  68.6 5.27 5
  68.7 8.82 8
  68.8 13.89 13
  68.9 18.96 18
  69.0 22.8 22
  69.1 24.31 24
  69.2 21.95 21
  69.3 15.36 15
  69.4 7.21 7
  69.5 1.76 1
  82.6 2.98 2
  82.7 4.29 4
  82.8 6.39 6
  82.9 8.94 8
  83.0 10.37 10
  83.1 9.36 9
  83.2 6.57 6
  83.3 3.77 3
  92.6 2.7 2
  92.7 5.23 5
  92.8 9.29 9
  92.9 12.46 12
  93.0 13.11 13
  93.1 12.03 12
  93.2 10.52 10
  93.3 8.57 8
  93.4 5.77 5
  93.5 2.82 2
  96.5 2.35 2
  96.6 4.16 4
  96.7 5.94 5
  96.8 7.17 7
  96.9 8.28 8
  97.0 9.78 9
  97.1 10.81 10
  97.2 9.73 9
  97.3 6.4 6
  97.4 2.68 2
  104.6 3.16 3
  104.7 4.1 4
  104.8 6.19 6
  104.9 10.18 10
  105.0 14.96 14
  105.1 17.64 17
  105.2 16.3 16
  105.3 11.95 11
  105.4 7.11 7
  105.5 3.39 3
  106.5 2.45 2
  106.6 3.57 3
  106.7 4.62 4
  106.8 5.51 5
  106.9 6.37 6
  107.0 7.18 7
  107.1 7.44 7
  107.2 6.64 6
  107.3 5.0 4
  107.4 3.31 3
  118.4 0.27 0
  118.5 1.62 1
  118.6 4.69 4
  118.7 8.16 8
  118.8 10.41 10
  118.9 11.58 11
  119.0 13.25 13
  119.1 15.77 15
  119.2 17.02 17
  119.3 14.74 14
  119.4 9.42 9
  119.5 4.02 4
  120.6 2.25 2
  120.7 4.65 4
  120.8 7.31 7
  120.9 9.49 9
  121.0 12.28 12
  121.1 15.75 15
  121.2 17.11 17
  121.3 14.09 14
  121.4 8.23 8
  121.5 3.15 3
  130.5 3.33 3
  130.6 4.01 4
  130.7 6.47 6
  130.8 11.02 11
  130.9 15.19 15
  131.0 16.05 16
  131.1 13.71 13
  131.2 10.67 10
  131.3 8.09 8
  131.4 5.27 5
  131.5 2.19 2
  132.3 1.83 1
  132.4 3.2 3
  132.5 6.12 6
  132.6 12.47 12
  132.7 23.67 23
  132.8 38.91 38
  132.9 54.91 54
  133.0 68.33 68
  133.1 77.64 77
  133.2 81.19 81
  133.3 75.03 74
  133.4 56.58 56
  133.5 30.73 30
  133.6 8.51 8
  133.7 0.09 0
  134.8 4.0 3
  134.9 4.89 4
  135.0 5.65 5
  135.1 7.03 7
  135.2 8.77 8
  135.3 9.09 9
  135.4 6.85 6
  135.5 3.3 3
  144.2 1.3 1
  144.3 2.63 2
  144.4 5.93 5
  144.5 9.7 9
  144.6 14.21 14
  144.7 20.57 20
  144.8 28.2 28
  144.9 33.97 33
  145.0 36.93 36
  145.1 40.25 40
  145.2 45.17 45
  145.3 46.41 46
  145.4 38.08 38
  145.5 22.08 22
  145.6 7.64 7
  145.7 0.17 0
  148.7 3.42 3
  148.8 5.23 5
  148.9 7.51 7
  149.0 9.32 9
  149.1 9.78 9
  149.2 8.66 8
  149.3 6.42 6
  149.4 3.86 3
  150.5 2.47 2
  150.6 3.58 3
  150.7 4.87 4
  150.8 6.04 6
  150.9 6.4 6
  151.0 5.72 5
  151.1 4.66 4
  151.2 3.78 3
  151.3 2.94 2
  151.4 1.91 1
  151.5 0.99 0
  151.6 0.54 0
  151.7 0.48 0
  151.8 0.55 0
  151.9 0.58 0
  152.0 0.58 0
  152.1 0.57 0
  152.2 0.56 0
  152.3 0.57 0
  152.4 0.59 0
  152.5 0.65 0
  152.6 0.7 0
  152.7 0.72 0
  152.8 0.71 0
  152.9 0.69 0
  153.0 0.66 0
  153.1 0.68 0
  153.2 0.89 0
  153.3 1.27 1
  153.4 1.5 1
  153.5 1.36 1
  153.6 0.96 0
  153.7 0.63 0
  153.8 0.53 0
  153.9 0.57 0
  154.0 0.63 0
  154.1 0.7 0
  154.2 0.86 0
  154.3 1.01 1
  154.4 0.97 0
  154.5 0.97 0
  154.6 1.73 1
  154.7 3.51 3
  154.8 5.41 5
  154.9 6.01 6
  155.0 4.81 4
  155.1 2.74 2
  158.0 3.0 2
  158.1 4.89 4
  158.2 6.91 6
  158.3 7.2 7
  158.4 5.6 5
  158.5 4.12 4
  158.6 5.04 5
  158.7 9.41 9
  158.8 16.71 16
  158.9 24.74 24
  159.0 30.44 30
  159.1 31.88 31
  159.2 29.31 29
  159.3 23.93 23
  159.4 16.65 16
  159.5 8.87 8
  159.6 2.79 2
  160.7 3.53 3
  160.8 5.1 5
  160.9 7.1 7
  161.0 9.19 9
  161.1 10.63 10
  161.2 10.51 10
  161.3 8.69 8
  161.4 5.96 5
  161.5 3.31 3
  162.6 1.09 1
  162.7 4.03 4
  162.8 9.47 9
  162.9 15.11 15
  163.0 17.75 17
  163.1 15.81 15
  163.2 10.64 10
  163.3 5.17 5
  163.4 1.62 1
  172.1 2.6 2
  172.2 4.75 4
  172.3 8.64 8
  172.4 12.18 12
  172.5 13.38 13
  172.6 14.84 14
  172.7 22.22 22
  172.8 38.17 38
  172.9 59.8 59
  173.0 80.8 80
  173.1 95.23 95
  173.2 100.0 99
  173.3 93.88 93
  173.4 75.38 75
  173.5 46.4 46
  173.6 17.1 17
  173.7 0.79 0
  176.6 2.58 2
  176.7 3.82 3
  176.8 8.02 8
  176.9 16.19 16
  177.0 24.59 24
  177.1 27.63 27
  177.2 24.32 24
  177.3 18.45 18
  177.4 12.93 12
  177.5 7.76 7
  177.6 3.13 3
  182.7 3.64 3
  182.8 5.81 5
  182.9 11.06 11
  183.0 18.57 18
  183.1 24.49 24
  183.2 24.96 24
  183.3 20.09 20
  183.4 13.19 13
  183.5 6.99 6
  183.6 2.52 2
  188.7 1.28 1
  188.8 3.46 3
  188.9 5.75 5
  189.0 6.48 6
  189.1 5.31 5
  189.2 3.41 3
  190.5 1.06 1
  190.6 2.39 2
  190.7 5.73 5
  190.8 12.22 12
  190.9 20.98 20
  191.0 28.41 28
  191.1 30.61 30
  191.2 26.95 26
  191.3 20.08 20
  191.4 12.86 12
  191.5 6.72 6
  191.6 2.16 2
  200.1 0.34 0
  200.2 2.08 2
  200.3 5.54 5
  200.4 8.65 8
  200.5 9.01 9
  200.6 7.96 7
  200.7 11.07 11
  200.8 22.39 22
  200.9 38.97 38
  201.0 52.85 52
  201.1 58.89 58
  201.2 58.34 58
  201.3 53.67 53
  201.4 43.74 43
  201.5 27.73 27
  201.6 10.76 10
  201.7 0.49 0
  218.6 1.4 1
  218.7 4.87 4
  218.8 11.45 11
  218.9 19.24 19
  219.0 25.01 24
  219.1 27.16 27
  219.2 25.95 25
  219.3 21.93 21
  219.4 15.59 15
  219.5 8.45 8
  219.6 2.91 2
  228.6 0.73 0
  228.7 2.56 2
  228.8 5.41 5
  228.9 8.08 8
  229.0 9.35 9
  229.1 8.8 8
  229.2 6.72 6
  229.3 3.88 3
  246.7 1.23 1
  246.8 3.23 3
  246.9 5.83 5
  247.0 7.49 7
  247.1 7.14 7
  247.2 5.28 5
  247.3 3.21 3
  264.6 1.41 1
  264.7 3.21 3
  264.8 5.87 5
  264.9 7.74 7
  265.0 7.93 7
  265.1 7.76 7
  265.2 8.84 8
  265.3 10.12 10
  265.4 9.02 9
  265.5 5.29 5
  265.6 1.53 1
//