ACCESSION: MSBNK-RIKEN_NPDepo-NGA01320
RECORD_TITLE: Vulgarin; 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$NAME: Vulgarin
CH$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$SPLASH: splash10-014i-0490000000-b174b5094af92fc5c905
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  132.3 0.58 0
  132.4 2.11 2
  132.5 5.0 4
  132.6 8.6 8
  132.7 12.75 12
  132.8 18.05 18
  132.9 24.37 24
  133.0 29.76 29
  133.1 32.18 32
  133.2 31.34 31
  133.3 27.57 27
  133.4 20.64 20
  133.5 11.46 11
  133.6 3.3 3
  144.7 2.08 2
  144.8 3.71 3
  144.9 5.97 5
  145.0 8.17 8
  145.1 9.31 9
  145.2 8.71 8
  145.3 6.66 6
  145.4 4.1 4
  145.5 1.93 1
  151.0 2.85 2
  151.1 4.58 4
  151.2 6.31 6
  151.3 6.52 6
  151.4 4.71 4
  151.5 2.1 2
  158.8 2.18 2
  158.9 3.52 3
  159.0 5.2 5
  159.1 6.54 6
  159.2 6.78 6
  159.3 5.75 5
  159.4 3.91 3
  159.5 2.03 2
  172.3 1.56 1
  172.4 3.47 3
  172.5 5.11 5
  172.6 7.28 7
  172.7 12.84 12
  172.8 23.37 23
  172.9 35.31 35
  173.0 43.12 43
  173.1 45.37 45
  173.2 44.38 44
  173.3 40.45 40
  173.4 31.24 31
  173.5 17.52 17
  173.6 5.01 5
  173.7 0.13 0
  176.5 0.93 0
  176.6 3.01 3
  176.7 5.59 5
  176.8 7.33 7
  176.9 7.86 7
  177.0 7.92 7
  177.1 8.14 8
  177.2 8.55 8
  177.3 8.68 8
  177.4 7.73 7
  177.5 5.3 5
  177.6 2.29 2
  182.9 3.68 3
  183.0 5.21 5
  183.1 6.91 6
  183.2 7.55 7
  183.3 6.4 6
  183.4 3.92 3
  190.6 1.93 1
  190.7 3.4 3
  190.8 6.1 6
  190.9 9.54 9
  191.0 12.37 12
  191.1 13.78 13
  191.2 13.88 13
  191.3 12.6 12
  191.4 9.5 9
  191.5 5.16 5
  191.6 1.53 1
  200.3 1.44 1
  200.4 2.83 2
  200.5 4.12 4
  200.6 5.54 5
  200.7 8.55 8
  200.8 14.38 14
  200.9 22.48 22
  201.0 30.79 30
  201.1 37.11 37
  201.2 39.55 39
  201.3 36.39 36
  201.4 27.26 27
  201.5 14.95 14
  201.6 4.74 4
  204.9 2.19 2
  205.0 3.56 3
  205.1 5.57 5
  205.2 6.76 6
  205.3 5.79 5
  205.4 3.28 3
  218.4 1.24 1
  218.5 3.09 3
  218.6 6.1 6
  218.7 10.5 10
  218.8 17.25 17
  218.9 27.42 27
  219.0 39.75 39
  219.1 49.72 49
  219.2 52.96 52
  219.3 48.84 48
  219.4 39.36 39
  219.5 26.52 26
  219.6 12.98 12
  219.7 2.97 2
  228.7 1.65 1
  228.8 3.95 3
  228.9 6.59 6
  229.0 8.26 8
  229.1 8.47 8
  229.2 7.79 7
  229.3 6.75 6
  229.4 5.22 5
  229.5 3.24 3
  246.4 1.38 1
  246.5 2.49 2
  246.6 4.45 4
  246.7 8.82 8
  246.8 15.89 15
  246.9 24.27 24
  247.0 31.6 31
  247.1 36.18 36
  247.2 37.44 37
  247.3 34.82 34
  247.4 27.52 27
  247.5 16.46 16
  247.6 5.62 5
  247.7 0.2 0
  264.2 0.92 0
  264.3 2.81 2
  264.4 6.69 6
  264.5 11.2 11
  264.6 14.91 14
  264.7 19.85 19
  264.8 31.19 31
  264.9 51.14 51
  265.0 74.19 74
  265.1 91.67 91
  265.2 100.0 99
  265.3 99.66 99
  265.4 88.22 88
  265.5 62.93 62
  265.6 30.5 30
  265.7 5.66 5
  265.8 0.0 0
//