ACCESSION: MSBNK-RIKEN_NPDepo-NGA00184
RECORD_TITLE: Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-066r-0000900000-963f67b68fd015cabb12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  404.2 1.45 1
  404.3 2.84 2
  404.4 5.41 5
  404.5 9.81 9
  404.6 17.27 17
  404.7 27.92 27
  404.8 40.77 40
  404.9 56.12 56
  405.0 75.13 75
  405.1 93.71 93
  405.2 100.0 99
  405.3 84.44 84
  405.4 52.06 52
  405.5 19.7 19
  405.6 1.91 1
  464.1 1.25 1
  464.2 4.03 4
  464.3 8.76 8
  464.4 14.15 14
  464.5 18.73 18
  464.6 22.1 22
  464.7 27.32 27
  464.8 38.79 38
  464.9 57.27 57
  465.0 76.97 76
  465.1 90.96 90
  465.2 96.45 96
  465.3 91.64 91
  465.4 73.59 73
  465.5 44.78 44
  465.6 16.85 16
  465.7 1.43 1
//