MassBank Record: NGA01897



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

ACCESSION: NGA01897
RECORD_TITLE: Badrakemin acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000i-0009300000-aad036a2e150db454d7d PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 82.5 2.2 2 82.6 3.14 3 82.7 4.59 4 82.8 6.0 5 82.9 6.23 6 83.0 4.82 4 83.1 2.75 2 386.2 1.01 1 386.3 1.97 1 386.4 6.55 6 386.5 16.25 16 386.6 29.39 29 386.7 43.07 43 386.8 55.72 55 386.9 67.27 67 387.0 79.05 78 387.1 91.83 91 387.2 99.86 99 387.3 91.51 91 387.4 62.93 62 387.5 27.44 27 387.6 4.27 4 446.5 2.09 2 446.6 3.94 3 446.7 8.22 8 446.8 15.39 15 446.9 25.12 25 447.0 34.9 34 447.1 40.7 40 447.2 39.76 39 447.3 32.44 32 447.4 21.5 21 447.5 10.61 10 447.6 3.47 3 //