MassBank Record: NGA01899



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

ACCESSION: NGA01899
RECORD_TITLE: Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0000900000-2c4ce2be41b892e8fa94 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 386.6 1.91 1 386.7 3.25 3 386.8 5.02 5 386.9 7.06 7 387.0 9.07 9 387.1 10.4 10 387.2 10.29 10 387.3 8.4 8 387.4 5.29 5 387.5 2.22 2 446.2 0.32 0 446.3 1.51 1 446.4 4.84 4 446.5 10.3 10 446.6 17.61 17 446.7 28.17 28 446.8 44.24 44 446.9 64.7 64 447.0 83.77 83 447.1 95.95 95 447.2 100.0 99 447.3 96.14 96 447.4 82.42 82 447.5 58.05 57 447.6 29.19 29 447.7 6.63 6 447.8 0.0 0 //