MassBank Record: NGA01459



 Galbanic acid; 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: NGA01459
RECORD_TITLE: Galbanic acid; 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, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Galbanic acid CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C24H30O5 CH$EXACT_MASS: 398.50370000000004 CH$SMILES: CC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O CH$IUPAC: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1 CH$LINK: CAS 3566-55-0 CH$LINK: PUBCHEM CID:2300953 CH$LINK: INCHIKEY CVWWNYPTZYQCSE-YFBXQHAESA-N
AC$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$SPLASH: splash10-03di-0910000000-5c66db227bb0243130a3 PK$NUM_PEAK: 127 PK$PEAK: m/z int. rel.int. 108.6 2.3 2 108.7 4.07 4 108.8 6.66 6 108.9 9.65 9 109.0 12.08 12 109.1 13.21 13 109.2 12.89 12 109.3 11.26 11 109.4 8.39 8 109.5 4.76 4 109.6 1.52 1 152.7 2.29 2 152.8 3.7 3 152.9 5.66 5 153.0 7.47 7 153.1 8.43 8 153.2 8.42 8 153.3 7.73 7 153.4 6.32 6 153.5 4.16 4 153.6 1.8 1 162.2 0.73 0 162.3 2.11 2 162.4 5.22 5 162.5 10.38 10 162.6 18.15 18 162.7 30.7 30 162.8 50.13 50 162.9 73.69 73 163.0 92.89 92 163.1 100.0 99 163.2 93.59 93 163.3 76.41 76 163.4 51.92 51 163.5 25.72 25 163.6 5.81 5 163.7 0.0 0 166.5 1.25 1 166.6 2.57 2 166.7 4.8 4 166.8 7.95 7 166.9 11.59 11 167.0 15.03 15 167.1 17.63 17 167.2 18.68 18 167.3 17.46 17 167.4 13.73 13 167.5 8.39 8 167.6 3.34 3 176.8 2.03 2 176.9 3.73 3 177.0 5.43 5 177.1 6.46 6 177.2 6.73 6 177.3 6.49 6 177.4 5.63 5 177.5 3.95 3 177.6 1.84 1 180.5 1.65 1 180.6 4.07 4 180.7 8.23 8 180.8 13.83 13 180.9 20.08 20 181.0 25.76 25 181.1 29.42 29 181.2 30.05 30 181.3 27.46 27 181.4 21.89 21 181.5 14.12 14 181.6 6.17 6 181.7 0.78 0 188.3 0.75 0 188.4 2.52 2 188.5 5.25 5 188.6 9.08 9 188.7 15.19 15 188.8 24.6 24 188.9 35.64 35 189.0 44.04 43 189.1 46.61 46 189.2 43.42 43 189.3 35.89 35 189.4 25.05 25 189.5 12.94 12 189.6 3.29 3 218.7 1.9 1 218.8 3.33 3 218.9 5.52 5 219.0 7.89 7 219.1 9.84 9 219.2 11.09 11 219.3 11.27 11 219.4 9.73 9 219.5 6.49 6 219.6 2.81 2 236.5 1.76 1 236.6 2.93 2 236.7 5.25 5 236.8 9.94 9 236.9 17.46 17 237.0 26.07 26 237.1 32.49 32 237.2 34.47 34 237.3 32.3 32 237.4 27.24 27 237.5 19.78 19 237.6 10.85 10 237.7 3.1 3 380.8 2.01 2 380.9 3.39 3 381.0 5.03 5 381.1 6.35 6 381.2 6.93 6 381.3 6.67 6 381.4 5.48 5 381.5 3.49 3 398.7 2.27 2 398.8 4.1 4 398.9 6.95 6 399.0 10.47 10 399.1 13.82 13 399.2 15.98 15 399.3 16.16 16 399.4 13.96 13 399.5 9.7 9 399.6 4.75 4 399.7 0.98 0 //