MassBank Record: NGA01457



 Galbanic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01457
RECORD_TITLE: Galbanic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0900000000-a429547b436c0fcf4a28 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 94.8 3.25 3 94.9 4.66 4 95.0 5.94 5 95.1 6.6 6 95.2 6.39 6 95.3 5.31 5 95.4 3.58 3 106.7 2.71 2 106.8 4.27 4 106.9 6.11 6 107.0 7.55 7 107.1 8.17 8 107.2 7.92 7 107.3 6.82 6 107.4 4.91 4 107.5 2.58 2 108.6 2.01 2 108.7 3.4 3 108.8 5.46 5 108.9 8.06 8 109.0 10.42 10 109.1 11.58 11 109.2 11.25 11 109.3 9.76 9 109.4 7.39 7 109.5 4.43 4 109.6 1.65 1 120.5 1.54 1 120.6 2.58 2 120.7 4.47 4 120.8 7.44 7 120.9 10.76 10 121.0 13.07 13 121.1 13.7 13 121.2 13.06 13 121.3 11.65 11 121.4 9.32 9 121.5 6.02 6 121.6 2.62 2 134.7 2.56 2 134.8 3.65 3 134.9 4.88 4 135.0 5.9 5 135.1 6.3 6 135.2 5.96 5 135.3 5.02 5 135.4 3.65 3 135.5 2.08 2 162.2 0.79 0 162.3 2.17 2 162.4 5.8 5 162.5 12.09 12 162.6 21.42 21 162.7 34.96 34 162.8 53.57 53 162.9 74.76 74 163.0 92.23 92 163.1 100.0 99 163.2 95.9 95 163.3 80.46 80 163.4 55.94 55 163.5 28.42 28 163.6 6.99 6 163.7 0.0 0 176.8 2.0 1 176.9 3.44 3 177.0 4.93 4 177.1 5.85 5 177.2 5.84 5 177.3 5.05 5 177.4 3.79 3 177.5 2.34 2 188.5 1.92 1 188.6 3.16 3 188.7 5.1 5 188.8 8.09 8 188.9 11.67 11 189.0 14.62 14 189.1 15.96 15 189.2 15.51 15 189.3 13.38 13 189.4 9.64 9 189.5 5.04 5 189.6 1.23 1 //