ACCESSION: MSBNK-RIKEN_NPDepo-NGA00481
RECORD_TITLE: Grosheimin; 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$NAME: Grosheimin
CH$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$SPLASH: splash10-052b-0920000000-a4c388ece9d3f3a27d37
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  92.8 3.05 3
  92.9 4.47 4
  93.0 5.64 5
  93.1 6.26 6
  93.2 6.14 6
  93.3 4.98 4
  93.4 3.01 3
  106.1 1.41 1
  106.2 2.97 2
  106.3 5.18 5
  106.4 7.46 7
  106.5 10.1 10
  106.6 16.11 16
  106.7 29.6 29
  106.8 50.44 50
  106.9 72.4 72
  107.0 88.57 88
  107.1 96.49 96
  107.2 95.66 95
  107.3 83.74 83
  107.4 60.06 59
  107.5 31.41 31
  107.6 10.0 9
  107.7 0.93 0
  120.4 0.82 0
  120.5 2.38 2
  120.6 5.24 5
  120.7 8.85 8
  120.8 11.77 11
  120.9 12.72 12
  121.0 11.96 11
  121.1 11.08 11
  121.2 10.87 10
  121.3 10.25 10
  121.4 7.88 7
  121.5 4.23 4
  148.1 2.11 2
  148.2 3.5 3
  148.3 4.75 4
  148.4 6.05 6
  148.5 9.99 9
  148.6 20.53 20
  148.7 38.55 38
  148.8 60.31 60
  148.9 80.53 80
  149.0 94.92 94
  149.1 99.99 99
  149.2 93.26 93
  149.3 74.74 74
  149.4 48.31 48
  149.5 21.74 21
  149.6 5.25 5
  149.7 0.0 0
  156.7 1.96 1
  156.8 4.51 4
  156.9 8.21 8
  157.0 11.46 11
  157.1 12.48 12
  157.2 10.48 10
  157.3 6.46 6
  157.4 2.58 2
  160.7 1.62 1
  160.8 3.03 3
  160.9 4.71 4
  161.0 5.59 5
  161.1 4.87 4
  161.2 2.97 2
  170.5 0.69 0
  170.6 1.92 1
  170.7 4.95 4
  170.8 9.12 9
  170.9 12.27 12
  171.0 12.97 12
  171.1 12.34 12
  171.2 12.08 12
  171.3 11.66 11
  171.4 9.22 9
  171.5 4.94 4
  171.6 1.25 1
  180.7 1.46 1
  180.8 3.75 3
  180.9 6.71 6
  181.0 8.47 8
  181.1 7.64 7
  181.2 4.9 4
  181.3 2.16 2
  198.5 3.57 3
  198.6 4.65 4
  198.7 10.36 10
  198.8 21.5 21
  198.9 34.25 34
  199.0 43.07 43
  199.1 45.02 44
  199.2 40.38 40
  199.3 30.79 30
  199.4 18.69 18
  199.5 7.87 7
  199.6 1.45 1
  202.5 1.5 1
  202.6 3.21 3
  202.7 6.39 6
  202.8 10.56 10
  202.9 13.99 13
  203.0 14.93 14
  203.1 13.5 13
  203.2 11.34 11
  203.3 9.21 9
  203.4 6.49 6
  203.5 3.15 3
  216.7 2.19 2
  216.8 4.11 4
  216.9 5.8 5
  217.0 6.46 6
  217.1 6.24 6
  217.2 5.85 5
  217.3 5.52 5
  217.4 4.78 4
  217.5 3.33 3
  226.5 2.7 2
  226.6 3.65 3
  226.7 5.62 5
  226.8 8.9 8
  226.9 12.93 12
  227.0 16.67 16
  227.1 18.98 18
  227.2 18.55 18
  227.3 14.57 14
  227.4 8.28 8
  227.5 2.67 2
  244.3 1.5 1
  244.4 2.96 2
  244.5 5.76 5
  244.6 9.67 9
  244.7 13.9 13
  244.8 18.32 18
  244.9 23.34 23
  245.0 28.4 28
  245.1 31.35 31
  245.2 30.12 30
  245.3 24.5 24
  245.4 16.12 16
  245.5 7.64 7
  245.6 2.09 2
  262.6 1.54 1
  262.7 3.79 3
  262.8 7.44 7
  262.9 10.48 10
  263.0 11.23 11
  263.1 10.29 10
  263.2 9.12 9
  263.3 7.64 7
  263.4 5.15 5
  263.5 2.15 2
//