ACCESSION: MSBNK-RIKEN_NPDepo-NGA00183
RECORD_TITLE: Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids

CH$NAME: Kokanidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₆H₃₄O₆
CH$EXACT_MASS: 442.5573
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$LINK: INCHIKEY RIPKCRCUFJSKKD-FBQVDBQASA-N
CH$LINK: PUBCHEM CID:126961508

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$SPLASH: splash10-014i-0000900000-3f3fcad3487f072f2b35
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  404.6 0.98 0
  404.7 2.6 2
  404.8 5.07 5
  404.9 7.52 7
  405.0 9.04 9
  405.1 9.4 9
  405.2 8.78 8
  405.3 7.15 7
  405.4 4.62 4
  405.5 1.99 1
  464.2 0.34 0
  464.3 1.95 1
  464.4 5.16 5
  464.5 9.44 9
  464.6 14.55 14
  464.7 22.08 22
  464.8 34.39 34
  464.9 51.8 51
  465.0 71.55 71
  465.1 89.19 89
  465.2 100.0 99
  465.3 99.47 99
  465.4 84.68 84
  465.5 57.85 57
  465.6 27.95 27
  465.7 5.96 5
  465.8 0.0 0
//