ACCESSION: MSBNK-RIKEN_NPDepo-NGA01319
RECORD_TITLE: Vulgarin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00di-0950000000-91aff85725aa01497e52
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  68.5 3.05 3
  68.6 4.07 4
  68.7 5.33 5
  68.8 7.11 7
  68.9 9.0 8
  69.0 9.92 9
  69.1 8.98 8
  69.2 6.35 6
  69.3 3.21 3
  82.6 1.29 1
  82.7 2.69 2
  82.8 4.66 4
  82.9 6.48 6
  83.0 7.15 7
  83.1 6.26 6
  83.2 4.38 4
  83.3 2.54 2
  104.9 3.79 3
  105.0 5.16 5
  105.1 7.57 7
  105.2 8.98 8
  105.3 7.75 7
  105.4 4.59 4
  105.5 1.63 1
  118.6 1.59 1
  118.7 3.36 3
  118.8 5.54 5
  118.9 7.1 7
  119.0 7.66 7
  119.1 7.97 7
  119.2 8.28 8
  119.3 7.53 7
  119.4 5.09 5
  119.5 2.18 2
  120.9 5.32 5
  121.0 6.3 6
  121.1 7.79 7
  121.2 9.19 9
  121.3 9.08 9
  121.4 6.76 6
  121.5 3.34 3
  130.6 1.77 1
  130.7 3.65 3
  130.8 5.79 5
  130.9 7.72 7
  131.0 9.22 9
  131.1 9.92 9
  131.2 9.3 9
  131.3 7.15 7
  131.4 4.11 4
  132.4 0.91 0
  132.5 4.2 4
  132.6 10.21 10
  132.7 19.47 19
  132.8 31.95 31
  132.9 45.61 45
  133.0 56.7 56
  133.1 62.72 62
  133.2 63.86 63
  133.3 59.63 59
  133.4 47.42 47
  133.5 27.91 27
  133.6 8.8 8
  133.7 0.0 0
  144.5 2.12 2
  144.6 3.87 3
  144.7 7.05 7
  144.8 11.35 11
  144.9 15.37 15
  145.0 17.87 17
  145.1 18.72 18
  145.2 18.11 18
  145.3 15.5 15
  145.4 10.63 10
  145.5 5.05 5
  145.6 1.17 1
  148.4 1.38 1
  148.5 2.8 2
  148.6 4.04 4
  148.7 4.53 4
  148.8 4.92 4
  148.9 6.35 6
  149.0 8.44 8
  149.1 9.25 9
  149.2 7.76 7
  149.3 5.06 5
  149.4 2.76 2
  150.5 0.99 0
  150.6 2.31 2
  150.7 4.08 4
  150.8 5.9 5
  150.9 7.05 7
  151.0 6.82 6
  151.1 5.58 5
  151.2 4.62 4
  151.3 4.41 4
  151.4 3.95 3
  151.5 2.52 2
  158.7 1.31 1
  158.8 4.74 4
  158.9 11.3 11
  159.0 17.99 17
  159.1 21.43 21
  159.2 20.79 20
  159.3 17.32 17
  159.4 12.04 12
  159.5 6.01 6
  159.6 1.36 1
  160.6 2.17 2
  160.7 4.12 4
  160.8 5.57 5
  160.9 6.32 6
  161.0 7.06 7
  161.1 7.97 7
  161.2 8.07 8
  161.3 6.53 6
  161.4 3.88 3
  162.5 1.17 1
  162.6 2.83 2
  162.7 4.85 4
  162.8 5.98 5
  162.9 5.48 5
  163.0 4.18 4
  163.1 3.65 3
  163.2 4.47 4
  163.3 5.46 5
  163.4 5.08 5
  163.5 3.21 3
  172.2 2.28 2
  172.3 3.86 3
  172.4 6.43 6
  172.5 9.98 9
  172.6 14.45 14
  172.7 20.42 20
  172.8 31.29 31
  172.9 50.84 50
  173.0 75.68 75
  173.1 94.9 94
  173.2 100.0 99
  173.3 90.24 90
  173.4 68.5 68
  173.5 39.57 39
  173.6 12.94 12
  173.7 0.49 0
  176.5 1.42 1
  176.6 2.9 2
  176.7 5.03 5
  176.8 7.72 7
  176.9 10.79 10
  177.0 13.81 13
  177.1 16.14 16
  177.2 17.03 17
  177.3 15.62 15
  177.4 11.61 11
  177.5 6.23 6
  177.6 1.85 1
  182.6 0.59 0
  182.7 4.63 4
  182.8 10.77 10
  182.9 15.45 15
  183.0 16.18 16
  183.1 14.24 14
  183.2 12.5 12
  183.3 11.52 11
  183.4 9.44 9
  183.5 5.52 5
  183.6 1.63 1
  188.7 1.61 1
  188.8 3.12 3
  188.9 4.62 4
  189.0 5.49 5
  189.1 5.42 5
  189.2 4.48 4
  189.3 3.02 3
  190.5 1.27 1
  190.6 3.33 3
  190.7 5.77 5
  190.8 8.12 8
  190.9 11.34 11
  191.0 16.27 16
  191.1 21.58 21
  191.2 24.88 24
  191.3 24.89 24
  191.4 21.3 21
  191.5 14.38 14
  191.6 6.33 6
  191.7 0.81 0
  200.3 0.16 0
  200.4 2.41 2
  200.5 7.08 7
  200.6 13.2 13
  200.7 20.06 20
  200.8 28.8 28
  200.9 40.0 39
  201.0 50.81 50
  201.1 57.2 57
  201.2 58.46 58
  201.3 55.75 55
  201.4 47.69 47
  201.5 32.59 32
  201.6 14.47 14
  201.7 1.65 1
  218.4 1.41 1
  218.5 3.05 3
  218.6 5.78 5
  218.7 10.61 10
  218.8 19.04 19
  218.9 32.24 32
  219.0 47.42 47
  219.1 58.64 58
  219.2 62.42 62
  219.3 59.1 59
  219.4 48.67 48
  219.5 31.26 31
  219.6 12.2 12
  219.7 0.25 0
  228.7 1.52 1
  228.8 2.95 2
  228.9 4.65 4
  229.0 6.64 6
  229.1 9.08 9
  229.2 11.24 11
  229.3 11.43 11
  229.4 8.75 8
  229.5 4.52 4
  246.5 2.53 2
  246.6 4.61 4
  246.7 7.34 7
  246.8 11.82 11
  246.9 19.28 19
  247.0 27.78 27
  247.1 32.85 32
  247.2 31.47 31
  247.3 24.47 24
  247.4 15.01 14
  247.5 6.41 6
  247.6 1.53 1
  264.5 2.94 2
  264.6 3.59 3
  264.7 6.0 5
  264.8 11.04 11
  264.9 17.34 17
  265.0 22.45 22
  265.1 24.92 24
  265.2 24.84 24
  265.3 22.72 22
  265.4 18.43 18
  265.5 11.97 11
  265.6 5.21 5
  265.7 0.66 0
//