ACCESSION: MSBNK-RIKEN_NPDepo-NGA00483
RECORD_TITLE: Grosheimin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0900000000-9f0cbc294e494ed7f35a
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  90.8 2.68 2
  90.9 5.1 5
  91.0 7.49 7
  91.1 8.17 8
  91.2 6.72 6
  91.3 4.18 4
  91.4 1.85 1
  92.5 3.18 3
  92.6 4.27 4
  92.7 7.39 7
  92.8 13.18 13
  92.9 19.81 19
  93.0 23.85 23
  93.1 23.08 23
  93.2 18.04 18
  93.3 11.2 11
  93.4 5.03 5
  93.5 1.07 1
  104.8 2.76 2
  104.9 3.99 3
  105.0 5.71 5
  105.1 7.31 7
  105.2 7.6 7
  105.3 6.03 6
  105.4 3.45 3
  106.2 1.31 1
  106.3 2.72 2
  106.4 5.87 5
  106.5 11.75 11
  106.6 20.99 20
  106.7 33.9 33
  106.8 51.04 50
  106.9 71.64 71
  107.0 90.49 90
  107.1 99.99 99
  107.2 96.41 96
  107.3 81.5 81
  107.4 58.67 58
  107.5 32.39 32
  107.6 10.07 10
  107.7 0.46 0
  120.4 0.59 0
  120.5 1.44 1
  120.6 4.64 4
  120.7 10.46 10
  120.8 16.92 16
  120.9 20.72 20
  121.0 20.64 20
  121.1 18.47 18
  121.2 15.91 15
  121.3 12.5 12
  121.4 7.65 7
  121.5 2.81 2
  130.6 1.17 1
  130.7 3.29 3
  130.8 6.64 6
  130.9 9.54 9
  131.0 9.76 9
  131.1 7.05 7
  131.2 3.65 3
  142.5 0.89 0
  142.6 3.02 3
  142.7 6.22 6
  142.8 9.22 9
  142.9 10.55 10
  143.0 9.77 9
  143.1 7.85 7
  143.2 6.06 6
  143.3 4.58 4
  143.4 2.94 2
  144.5 1.8 1
  144.6 3.12 3
  144.7 4.58 4
  144.8 5.96 5
  144.9 7.24 7
  145.0 8.32 8
  145.1 8.76 8
  145.2 7.97 7
  145.3 5.83 5
  145.4 3.17 3
  148.5 1.3 1
  148.6 2.65 2
  148.7 5.46 5
  148.8 9.58 9
  148.9 13.8 13
  149.0 16.46 16
  149.1 16.46 16
  149.2 13.71 13
  149.3 9.14 9
  149.4 4.43 4
  149.5 1.19 1
  156.1 2.03 2
  156.2 3.16 3
  156.3 4.39 4
  156.4 5.19 5
  156.5 5.65 5
  156.6 6.77 6
  156.7 9.83 9
  156.8 14.91 14
  156.9 20.23 20
  157.0 23.27 23
  157.1 22.87 22
  157.2 19.8 19
  157.3 15.09 15
  157.4 9.36 9
  157.5 3.84 3
  158.8 2.33 2
  158.9 3.56 3
  159.0 4.8 4
  159.1 5.08 5
  159.2 4.01 4
  170.5 2.66 2
  170.6 4.8 4
  170.7 8.3 8
  170.8 12.43 12
  170.9 16.66 16
  171.0 20.99 20
  171.1 24.96 24
  171.2 26.76 26
  171.3 24.49 24
  171.4 18.19 18
  171.5 10.19 10
  171.6 3.52 3
  184.7 1.93 1
  184.8 3.27 3
  184.9 4.59 4
  185.0 5.31 5
  185.1 5.22 5
  185.2 4.54 4
  185.3 3.45 3
  198.4 0.73 0
  198.5 2.35 2
  198.6 4.97 4
  198.7 8.16 8
  198.8 11.95 11
  198.9 16.13 16
  199.0 19.51 19
  199.1 20.29 20
  199.2 17.55 17
  199.3 12.16 12
  199.4 6.36 6
  199.5 2.23 2
  202.6 1.41 1
  202.7 3.6 3
  202.8 6.35 6
  202.9 8.19 8
  203.0 7.97 7
  203.1 6.03 6
  203.2 3.64 3
  226.7 1.63 1
  226.8 2.99 2
  226.9 4.58 4
  227.0 5.48 5
  227.1 4.96 4
  227.2 3.37 3
//