MassBank Record: NGA00482



 Grosheimin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00482
RECORD_TITLE: Grosheimin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Grosheimin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H18O4 CH$EXACT_MASS: 262.30831 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: PUBCHEM CID:390739 90324 CH$LINK: INCHIKEY YGMIBVIKXJJQQJ-MSOSQAFRSA-N
AC$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 //