MassBank Record: NGA00466



 Glabranin; 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: NGA00466
RECORD_TITLE: Glabranin; 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, Pyrans

CH$NAME: Glabranin CH$COMPOUND_CLASS: Flavonoids CH$FORMULA: C20H20O4 CH$EXACT_MASS: 324.38 CH$SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O CH$IUPAC: InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 CH$LINK: CAS 41983-91-9 CH$LINK: PUBCHEM CID:2397096 CH$LINK: INCHIKEY DAWSYIQAGQMLFS-SFHVURJKSA-N
AC$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$SPLASH: splash10-00or-0169000000-7f05b83d1d57d046e412 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 164.5 1.86 1 164.6 3.42 3 164.7 5.71 5 164.8 8.55 8 164.9 11.31 11 165.0 13.12 13 165.1 13.51 13 165.2 12.49 12 165.3 10.15 10 165.4 6.7 6 165.5 3.04 3 268.2 0.81 0 268.3 2.32 2 268.4 4.7 4 268.5 7.32 7 268.6 10.51 10 268.7 16.79 16 268.8 28.77 28 268.9 45.38 45 269.0 61.21 61 269.1 70.34 70 269.2 69.82 69 269.3 59.59 59 269.4 41.79 41 269.5 21.58 21 269.6 5.82 5 269.7 0.02 0 324.2 0.53 0 324.3 2.2 2 324.4 5.13 5 324.5 8.58 8 324.6 12.67 12 324.7 20.23 20 324.8 35.0 34 324.9 56.86 56 325.0 79.78 79 325.1 95.84 95 325.2 100.0 99 325.3 90.79 90 325.4 69.49 69 325.5 41.44 41 325.6 15.91 15 325.7 0.72 0 //