MassBank Record: NGA01898



 Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01898
RECORD_TITLE: Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
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$NAME: Badrakemin acetate CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C26H32O5 CH$EXACT_MASS: 424.54194 CH$SMILES: C=C1CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 CH$IUPAC: InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23+,26+/m1/s1 CH$LINK: INCHIKEY MNGYOFNIAOWXIT-XQJVOIGCSA-N
AC$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+Na]+
PK$SPLASH: splash10-0002-0003900000-ef3d877abaf6186d7177 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 386.3 1.27 1 386.4 2.58 2 386.5 4.19 4 386.6 6.61 6 386.7 10.69 10 386.8 16.12 16 386.9 21.24 21 387.0 25.25 25 387.1 29.64 29 387.2 35.08 35 387.3 37.73 37 387.4 32.18 32 387.5 18.96 18 387.6 5.56 5 387.7 0.0 0 446.2 0.71 0 446.3 3.24 3 446.4 8.02 8 446.5 13.2 13 446.6 17.17 17 446.7 22.34 22 446.8 34.53 34 446.9 55.96 55 447.0 80.19 80 447.1 96.73 96 447.2 100.0 99 447.3 90.98 90 447.4 72.13 72 447.5 46.2 46 447.6 19.87 19 447.7 3.03 3 //