ACCESSION: MSBNK-RIKEN_NPDepo-NGA01317
RECORD_TITLE: Vulgarin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-008a-2900000000-8f9295ab4934fedb0ae8
PK$NUM_PEAK: 414
PK$PEAK: m/z int. rel.int.
  54.6 4.11 4
  54.7 5.71 5
  54.8 10.74 10
  54.9 17.03 17
  55.0 20.61 20
  55.1 19.46 19
  55.2 14.88 14
  55.3 9.54 9
  55.4 5.26 5
  68.2 2.83 2
  68.3 4.94 4
  68.4 6.96 6
  68.5 8.49 8
  68.6 11.13 11
  68.7 17.76 17
  68.8 30.66 30
  68.9 49.6 49
  69.0 68.89 68
  69.1 77.85 77
  69.2 69.44 69
  69.3 48.41 48
  69.4 26.68 26
  69.5 12.25 12
  69.6 4.29 4
  80.7 2.68 2
  80.8 4.23 4
  80.9 6.61 6
  81.0 10.09 10
  81.1 13.6 13
  81.2 14.42 14
  81.3 11.05 11
  81.4 5.53 5
  82.8 3.68 3
  82.9 4.71 4
  83.0 7.17 7
  83.1 10.54 10
  83.2 12.47 12
  83.3 11.21 11
  83.4 7.53 7
  83.5 3.75 3
  90.2 2.45 2
  90.3 3.87 3
  90.4 5.69 5
  90.5 8.07 8
  90.6 10.61 10
  90.7 12.14 12
  90.8 12.95 12
  90.9 15.85 15
  91.0 22.24 22
  91.1 28.7 28
  91.2 29.99 29
  91.3 24.52 24
  91.4 15.3 15
  91.5 6.64 6
  91.6 1.37 1
  92.4 2.38 2
  92.5 5.9 5
  92.6 11.82 11
  92.7 17.04 17
  92.8 19.31 19
  92.9 19.64 19
  93.0 20.8 20
  93.1 24.23 24
  93.2 27.87 27
  93.3 27.25 27
  93.4 20.13 20
  93.5 9.83 9
  93.6 2.17 2
  94.3 2.34 2
  94.4 4.02 4
  94.5 5.46 5
  94.6 6.05 6
  94.7 6.38 6
  94.8 6.96 6
  94.9 7.69 7
  95.0 8.03 8
  95.1 7.6 7
  95.2 6.53 6
  95.3 5.18 5
  96.5 1.63 1
  96.6 3.56 3
  96.7 8.01 8
  96.8 14.42 14
  96.9 19.86 19
  97.0 21.58 21
  97.1 20.21 20
  97.2 18.21 18
  97.3 15.88 15
  97.4 11.67 11
  97.5 6.05 6
  104.2 2.22 2
  104.3 4.73 4
  104.4 7.64 7
  104.5 10.76 10
  104.6 16.33 16
  104.7 25.91 25
  104.8 37.75 37
  104.9 47.96 47
  105.0 54.48 54
  105.1 58.13 58
  105.2 58.68 58
  105.3 52.41 52
  105.4 37.0 36
  105.5 17.5 17
  105.6 3.2 3
  106.4 2.51 2
  106.5 5.42 5
  106.6 8.81 8
  106.7 12.21 12
  106.8 15.49 15
  106.9 18.37 18
  107.0 20.64 20
  107.1 22.01 21
  107.2 21.1 21
  107.3 16.52 16
  107.4 9.53 9
  107.5 3.66 3
  108.6 2.11 2
  108.7 4.18 4
  108.8 6.78 6
  108.9 8.54 8
  109.0 8.34 8
  109.1 6.52 6
  116.3 3.53 3
  116.4 5.04 5
  116.5 6.69 6
  116.6 8.3 8
  116.7 10.03 10
  116.8 12.12 12
  116.9 14.5 14
  117.0 17.09 17
  117.1 20.13 20
  117.2 23.05 23
  117.3 23.5 23
  117.4 19.17 19
  117.5 11.15 11
  117.6 3.82 3
  118.1 1.87 1
  118.2 3.77 3
  118.3 6.27 6
  118.4 8.28 8
  118.5 9.05 9
  118.6 8.98 8
  118.7 9.65 9
  118.8 12.64 12
  118.9 17.94 17
  119.0 24.32 24
  119.1 30.1 30
  119.2 32.62 32
  119.3 28.59 28
  119.4 18.14 18
  119.5 6.76 6
  119.6 0.67 0
  120.5 3.36 3
  120.6 4.88 4
  120.7 7.2 7
  120.8 11.36 11
  120.9 16.92 16
  121.0 21.49 21
  121.1 23.04 23
  121.2 21.84 21
  121.3 19.02 19
  121.4 14.57 14
  121.5 8.63 8
  121.6 3.26 3
  122.6 1.45 1
  122.7 3.67 3
  122.8 7.4 7
  122.9 10.61 10
  123.0 11.01 10
  123.1 8.62 8
  123.2 5.66 5
  128.6 3.83 3
  128.7 6.43 6
  128.8 10.95 10
  128.9 15.63 15
  129.0 17.76 17
  129.1 16.7 16
  129.2 13.97 13
  129.3 10.71 10
  130.2 3.71 3
  130.3 8.17 8
  130.4 13.49 13
  130.5 18.51 18
  130.6 24.04 24
  130.7 31.79 31
  130.8 41.12 41
  130.9 48.17 48
  131.0 49.77 49
  131.1 46.64 46
  131.2 40.41 40
  131.3 30.5 30
  131.4 17.16 17
  131.5 5.07 5
  132.3 1.3 1
  132.4 3.62 3
  132.5 8.15 8
  132.6 15.85 15
  132.7 29.49 29
  132.8 48.23 48
  132.9 67.69 67
  133.0 84.02 83
  133.1 95.92 95
  133.2 100.0 99
  133.3 89.58 89
  133.4 63.48 63
  133.5 31.83 31
  133.6 8.59 8
  133.7 0.5 0
  134.7 6.29 6
  134.8 6.84 6
  134.9 11.92 11
  135.0 19.95 19
  135.1 25.07 25
  135.2 24.05 24
  135.3 19.0 18
  135.4 12.92 12
  135.5 7.02 7
  135.6 2.27 2
  143.7 3.26 3
  143.8 5.75 5
  143.9 8.21 8
  144.0 9.49 9
  144.1 9.62 9
  144.2 10.15 10
  144.3 11.77 11
  144.4 12.47 12
  144.5 11.25 11
  144.6 12.52 12
  144.7 24.4 24
  144.8 46.96 46
  144.9 69.64 69
  145.0 81.91 81
  145.1 83.41 83
  145.2 79.69 79
  145.3 71.85 71
  145.4 56.55 56
  145.5 34.58 34
  145.6 13.64 13
  145.7 1.26 1
  146.4 4.21 4
  146.5 6.13 6
  146.6 8.81 8
  146.7 10.43 10
  146.8 10.08 10
  146.9 8.65 8
  148.6 2.59 2
  148.7 4.61 4
  148.8 8.58 8
  148.9 14.25 14
  149.0 19.67 19
  149.1 21.27 21
  149.2 17.08 17
  149.3 9.72 9
  149.4 3.98 3
  152.6 0.74 0
  152.7 2.28 2
  152.8 5.99 5
  152.9 9.86 9
  153.0 10.65 10
  153.1 7.89 7
  153.2 4.47 4
  154.3 0.87 0
  154.4 2.59 2
  154.5 6.75 6
  154.6 12.0 11
  154.7 16.36 16
  154.8 20.23 20
  154.9 25.47 25
  155.0 30.76 30
  155.1 31.13 31
  155.2 24.1 24
  155.3 13.54 13
  155.4 5.3 5
  156.5 3.38 3
  156.6 5.41 5
  156.7 7.72 7
  156.8 9.72 9
  156.9 11.13 11
  157.0 11.92 11
  157.1 11.79 11
  157.2 10.37 10
  157.3 8.3 8
  157.6 4.76 4
  157.7 7.24 7
  157.8 15.84 15
  157.9 28.32 28
  158.0 36.77 36
  158.1 35.04 35
  158.2 24.92 24
  158.3 13.56 13
  158.6 7.57 7
  158.7 12.99 12
  158.8 22.59 22
  158.9 33.14 33
  159.0 40.97 40
  159.1 44.05 44
  159.2 41.93 41
  159.3 34.16 34
  159.4 21.76 21
  159.5 9.25 9
  159.6 1.63 1
  160.7 3.1 3
  160.8 4.75 4
  160.9 6.91 6
  161.0 8.63 8
  161.1 9.0 8
  161.2 8.09 8
  161.3 6.65 6
  161.4 5.08 5
  162.7 2.16 2
  162.8 4.8 4
  162.9 10.25 10
  163.0 18.26 18
  163.1 25.38 25
  163.2 26.04 26
  163.3 18.51 18
  163.4 7.98 7
  163.5 1.25 1
  167.6 2.61 2
  167.7 5.6 5
  167.8 9.52 9
  167.9 12.74 12
  168.0 13.37 13
  168.1 10.76 10
  168.2 6.6 6
  171.6 3.5 3
  171.7 7.41 7
  171.8 10.6 10
  171.9 11.34 11
  172.0 10.09 10
  172.1 8.2 8
  172.2 6.5 6
  172.5 2.13 2
  172.6 3.37 3
  172.7 18.21 18
  172.8 46.4 46
  172.9 74.25 74
  173.0 88.8 88
  173.1 88.83 88
  173.2 79.09 79
  173.3 61.53 61
  173.4 38.22 38
  173.5 16.16 16
  173.6 3.27 3
  174.8 2.4 2
  174.9 4.45 4
  175.0 6.76 6
  175.1 8.13 8
  175.2 7.62 7
  175.3 5.39 5
  176.6 2.13 2
  176.7 4.04 4
  176.8 6.6 6
  176.9 9.23 9
  177.0 11.36 11
  177.1 12.41 12
  177.2 11.97 11
  177.3 9.94 9
  177.4 6.8 6
  177.5 3.56 3
  182.7 1.36 1
  182.8 3.23 3
  182.9 6.83 6
  183.0 11.42 11
  183.1 15.05 15
  183.2 15.92 15
  183.3 13.75 13
  183.4 9.71 9
  183.5 5.39 5
  185.7 3.82 3
  185.8 5.51 5
  185.9 6.75 6
  186.0 7.85 7
  186.1 9.21 9
  186.2 10.11 10
  186.3 9.4 9
  186.4 6.99 6
  190.6 1.37 1
  190.7 3.73 3
  190.8 6.75 6
  190.9 7.91 7
  191.0 6.56 6
  191.1 5.67 5
  191.2 8.0 7
  191.3 11.65 11
  191.4 12.04 12
  191.5 8.05 8
  191.6 3.09 3
  192.9 2.67 2
  193.0 4.42 4
  193.1 5.95 5
  193.2 6.39 6
  193.3 5.43 5
  193.4 3.62 3
  200.9 2.98 2
  201.0 6.76 6
  201.1 14.49 14
  201.2 21.78 21
  201.3 23.16 23
  201.4 17.3 17
  201.5 8.49 8
  201.6 2.1 2
  218.6 3.52 3
  218.7 5.6 5
  218.8 7.97 7
  218.9 9.15 9
  219.0 7.81 7
  219.1 4.65 4
  228.7 2.18 2
  228.8 4.53 4
  228.9 6.68 6
  229.0 6.74 6
  229.1 4.6 4
//