ACCESSION: MSBNK-RIKEN_NPDepo-NGA00482
RECORD_TITLE: Grosheimin; 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$NAME: Grosheimin
CH$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$SPLASH: splash10-0a4i-0910000000-b9aecd11641617ae2ea0
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  92.5 1.99 1
  92.6 3.2 3
  92.7 5.62 5
  92.8 8.76 8
  92.9 11.26 11
  93.0 12.21 12
  93.1 11.64 11
  93.2 9.8 9
  93.3 6.83 6
  93.4 3.43 3
  106.2 1.45 1
  106.3 3.67 3
  106.4 7.58 7
  106.5 12.97 12
  106.6 21.85 21
  106.7 37.75 37
  106.8 60.75 60
  106.9 84.17 84
  107.0 98.66 98
  107.1 99.99 99
  107.2 90.61 90
  107.3 74.09 74
  107.4 52.01 51
  107.5 27.63 27
  107.6 7.99 7
  107.7 0.16 0
  120.5 1.96 1
  120.6 3.39 3
  120.7 6.68 6
  120.8 10.81 10
  120.9 13.93 13
  121.0 15.28 15
  121.1 15.32 15
  121.2 14.12 14
  121.3 11.04 11
  121.4 6.54 6
  121.5 2.48 2
  130.7 1.96 1
  130.8 3.83 3
  130.9 5.44 5
  131.0 6.01 6
  131.1 5.58 5
  131.2 4.65 4
  131.3 3.47 3
  148.4 2.12 2
  148.5 3.72 3
  148.6 7.2 7
  148.7 14.18 14
  148.8 24.73 24
  148.9 35.66 35
  149.0 42.07 42
  149.1 41.58 41
  149.2 35.8 35
  149.3 27.14 27
  149.4 16.9 16
  149.5 6.99 6
  149.6 0.79 0
  156.4 1.87 1
  156.5 3.12 3
  156.6 5.32 5
  156.7 8.14 8
  156.8 11.04 11
  156.9 13.5 13
  157.0 15.17 15
  157.1 16.0 15
  157.2 15.77 15
  157.3 13.59 13
  157.4 9.08 9
  157.5 3.81 3
  170.7 2.83 2
  170.8 4.98 4
  170.9 9.03 9
  171.0 14.09 14
  171.1 18.49 18
  171.2 20.46 20
  171.3 18.47 18
  171.4 12.56 12
  171.5 5.28 5
  171.6 0.56 0
  180.5 1.07 1
  180.6 2.6 2
  180.7 4.65 4
  180.8 6.18 6
  180.9 6.35 6
  181.0 5.4 5
  181.1 4.23 4
  181.2 3.33 3
  181.3 2.51 2
  181.4 1.58 1
  181.5 0.76 0
  181.6 0.29 0
  181.7 0.18 0
  181.8 0.22 0
  181.9 0.28 0
  182.0 0.3 0
  182.1 0.31 0
  182.2 0.3 0
  182.3 0.3 0
  182.4 0.31 0
  182.5 0.36 0
  182.6 0.51 0
  182.7 0.72 0
  182.8 0.9 0
  182.9 1.03 1
  183.0 1.29 1
  183.1 1.8 1
  183.2 2.34 2
  183.3 2.47 2
  183.4 2.06 2
  183.5 1.43 1
  183.6 0.89 0
  183.7 0.55 0
  183.8 0.32 0
  183.9 0.23 0
  184.0 0.23 0
  184.1 0.31 0
  184.2 0.4 0
  184.3 0.5 0
  184.4 0.69 0
  184.5 1.23 1
  184.6 2.09 2
  184.7 2.9 2
  184.8 3.41 3
  184.9 3.82 3
  185.0 4.34 4
  185.1 4.8 4
  185.2 4.78 4
  185.3 4.03 4
  185.4 2.7 2
  198.4 2.07 2
  198.5 3.69 3
  198.6 6.19 6
  198.7 10.39 10
  198.8 16.78 16
  198.9 24.43 24
  199.0 31.34 31
  199.1 35.43 35
  199.2 34.8 34
  199.3 28.34 28
  199.4 17.52 17
  199.5 6.76 6
  199.6 0.98 0
  202.7 3.65 3
  202.8 5.11 5
  202.9 7.08 7
  203.0 9.2 9
  203.1 10.68 10
  203.2 10.53 10
  203.3 8.4 8
  203.4 5.06 5
  203.5 2.03 2
  226.5 2.29 2
  226.6 3.47 3
  226.7 4.6 4
  226.8 6.13 6
  226.9 8.38 8
  227.0 10.65 10
  227.1 11.46 11
  227.2 9.9 9
  227.3 6.55 6
  227.4 3.02 3
  244.7 1.62 1
  244.8 2.99 2
  244.9 6.17 6
  245.0 10.59 10
  245.1 13.43 13
  245.2 12.17 12
  245.3 7.48 7
  245.4 2.64 2
//