MassBank Record: NGA03572



 Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03572
RECORD_TITLE: Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids

CH$NAME: Kokanidin CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C26H34O6 CH$EXACT_MASS: 442.55728 CH$SMILES: CC(=O)OC1CC[C@]2(C)C(CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C CH$IUPAC: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22?,25+,26+/m0/s1 CH$LINK: INCHIKEY RIPKCRCUFJSKKD-FBQVDBQASA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-000i-0000900000-131b29c69d3a3dad05d8 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 486.4 4.96 4 486.5 7.31 7 486.6 11.06 11 486.7 19.59 19 486.8 40.02 39 486.9 72.3 72 487.0 99.1 99 487.1 97.19 97 487.2 64.21 64 487.3 24.1 24 487.4 2.69 2 //