ACCESSION: MSBNK-RIKEN_NPDepo-NGA00484
RECORD_TITLE: Grosheimin; 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$NAME: Grosheimin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₁₈O₄
CH$EXACT_MASS: 262.3083
CH$SMILES: C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
CH$LINK: CAS 22489-66-3 23018-36-2
CH$LINK: CHEMSPIDER 390739 90324
CH$LINK: INCHIKEY YGMIBVIKXJJQQJ-MSOSQAFRSA-N
CH$LINK: PUBCHEM CID:442256

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$SPLASH: splash10-0a4i-3900000000-98ee813ded2585971768
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  54.5 3.04 3
  54.6 4.19 4
  54.7 5.59 5
  54.8 6.7 6
  54.9 6.91 6
  55.0 6.14 6
  55.1 4.89 4
  55.2 3.62 3
  66.7 3.67 3
  66.8 4.41 4
  66.9 5.79 5
  67.0 7.6 7
  67.1 8.45 8
  67.2 7.24 7
  67.3 4.62 4
  67.4 2.19 2
  76.7 3.45 3
  76.8 5.39 5
  76.9 8.64 8
  77.0 12.4 12
  77.1 14.89 14
  77.2 14.25 14
  77.3 10.29 10
  77.4 5.18 5
  77.5 1.5 1
  78.5 2.23 2
  78.6 4.13 4
  78.7 7.06 7
  78.8 10.44 10
  78.9 13.71 13
  79.0 16.18 16
  79.1 16.58 16
  79.2 14.04 14
  79.3 9.41 9
  79.4 4.87 4
  79.5 1.83 1
  80.6 1.52 1
  80.7 3.01 3
  80.8 4.59 4
  80.9 5.15 5
  81.0 4.24 4
  81.1 2.55 2
  90.3 1.39 1
  90.4 3.28 3
  90.5 6.42 6
  90.6 10.6 10
  90.7 15.93 15
  90.8 22.87 22
  90.9 31.36 31
  91.0 39.48 39
  91.1 43.14 43
  91.2 38.65 38
  91.3 26.67 26
  91.4 12.78 12
  91.5 3.03 3
  92.1 1.82 1
  92.2 3.74 3
  92.3 6.43 6
  92.4 9.36 9
  92.5 12.36 12
  92.6 16.35 16
  92.7 22.96 22
  92.8 32.6 32
  92.9 43.23 43
  93.0 51.55 51
  93.1 54.91 54
  93.2 51.33 51
  93.3 39.92 39
  93.4 23.32 23
  93.5 8.02 8
  93.6 0.28 0
  104.3 1.58 1
  104.4 3.23 3
  104.5 5.57 5
  104.6 8.14 8
  104.7 10.48 10
  104.8 13.24 13
  104.9 18.23 18
  105.0 25.46 25
  105.1 30.93 30
  105.2 29.99 29
  105.3 22.55 22
  105.4 12.91 12
  105.5 5.21 5
  105.6 1.8 1
  106.0 1.66 1
  106.1 2.86 2
  106.2 4.27 4
  106.3 5.85 5
  106.4 8.74 8
  106.5 15.17 15
  106.6 26.34 26
  106.7 41.98 41
  106.8 61.2 61
  106.9 81.27 81
  107.0 96.15 96
  107.1 100.0 99
  107.2 92.03 91
  107.3 75.02 74
  107.4 51.7 51
  107.5 26.44 26
  107.6 7.17 7
  107.7 0.02 0
  118.4 1.21 1
  118.5 2.46 2
  118.6 5.12 5
  118.7 8.58 8
  118.8 10.84 10
  118.9 10.55 10
  119.0 8.64 8
  119.1 6.83 6
  119.2 5.33 5
  119.3 3.46 3
  120.5 2.13 2
  120.6 3.92 3
  120.7 9.85 9
  120.8 18.61 18
  120.9 24.96 24
  121.0 25.43 25
  121.1 22.2 22
  121.2 19.19 19
  121.3 16.56 16
  121.4 12.17 12
  121.5 6.36 6
  121.6 2.31 2
  127.5 2.21 2
  127.6 4.27 4
  127.7 7.71 7
  127.8 12.11 12
  127.9 16.07 16
  128.0 18.0 17
  128.1 17.25 17
  128.2 14.44 14
  128.3 10.82 10
  128.6 8.42 8
  128.7 13.63 13
  128.8 19.76 19
  128.9 23.51 23
  129.0 24.0 23
  129.1 23.33 23
  129.2 22.94 22
  129.3 21.1 21
  129.4 15.65 15
  129.5 8.02 8
  129.6 2.09 2
  130.5 2.91 2
  130.6 6.15 6
  130.7 10.27 10
  130.8 12.09 12
  130.9 11.32 11
  131.0 10.62 10
  131.1 11.2 11
  131.2 10.79 10
  131.3 7.54 7
  131.4 3.15 3
  140.6 2.34 2
  140.7 4.41 4
  140.8 7.96 7
  140.9 11.26 11
  141.0 12.23 12
  141.1 10.71 10
  141.2 8.39 8
  141.5 6.58 6
  141.6 9.41 9
  141.7 13.32 13
  141.8 16.29 16
  141.9 18.05 18
  142.0 19.86 19
  142.1 21.42 21
  142.2 20.33 20
  142.3 15.45 15
  142.4 9.17 9
  142.7 7.67 7
  142.8 9.5 9
  142.9 10.25 10
  143.0 11.3 11
  143.1 13.25 13
  143.2 14.33 14
  143.3 12.45 12
  143.4 7.89 7
  143.5 3.24 3
  144.5 1.65 1
  144.6 3.92 3
  144.7 8.41 8
  144.8 13.77 13
  144.9 17.99 17
  145.0 19.38 19
  145.1 17.77 17
  145.2 14.57 14
  145.3 11.37 11
  145.4 8.59 8
  145.5 5.91 5
  145.6 3.28 3
  148.8 4.16 4
  148.9 5.22 5
  149.0 6.67 6
  149.1 7.68 7
  149.2 7.29 7
  149.3 5.48 5
  149.4 3.2 3
  154.3 1.43 1
  154.4 2.84 2
  154.5 4.43 4
  154.6 5.68 5
  154.7 6.52 6
  154.8 7.23 7
  154.9 7.86 7
  155.0 7.92 7
  155.1 6.86 6
  155.2 4.84 4
  155.5 1.64 1
  155.6 3.41 3
  155.7 6.92 6
  155.8 11.22 11
  155.9 14.21 14
  156.0 14.28 14
  156.1 11.97 11
  156.2 9.13 9
  156.3 6.97 6
  156.6 3.57 3
  156.7 6.42 6
  156.8 13.95 13
  156.9 23.07 23
  157.0 28.32 28
  157.1 26.94 26
  157.2 21.13 21
  157.3 14.81 14
  157.4 9.88 9
  157.5 6.06 6
  157.6 3.43 3
  158.8 2.72 2
  158.9 3.95 3
  159.0 5.25 5
  159.1 5.84 5
  159.2 5.09 5
  159.3 3.38 3
  170.5 1.65 1
  170.6 3.26 3
  170.7 6.17 6
  170.8 10.04 10
  170.9 14.41 14
  171.0 19.25 19
  171.1 24.13 24
  171.2 27.01 26
  171.3 25.16 25
  171.4 18.22 18
  171.5 9.49 9
  171.6 3.7 3
  180.7 2.41 2
  180.8 3.5 3
  180.9 4.76 4
  181.0 6.29 6
  181.1 7.43 7
  181.2 6.91 6
  181.3 4.5 4
  181.4 1.75 1
  184.7 1.69 1
  184.8 4.07 4
  184.9 7.15 7
  185.0 9.0 8
  185.1 8.78 8
  185.2 7.18 7
  185.3 5.23 5
  185.4 3.32 3
  198.6 2.54 2
  198.7 4.17 4
  198.8 5.8 5
  198.9 6.27 6
  199.0 5.39 5
  199.1 4.0 3
//