ACCESSION: MSBNK-RIKEN_NPDepo-NGA00181
RECORD_TITLE: Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0000900000-f3f41292397d79b6012b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  464.2 0.67 0
  464.3 2.25 2
  464.4 5.12 5
  464.5 8.93 8
  464.6 13.92 13
  464.7 21.88 21
  464.8 35.04 35
  464.9 53.47 53
  465.0 73.82 73
  465.1 90.86 90
  465.2 100.0 99
  465.3 98.47 98
  465.4 85.06 84
  465.5 61.05 60
  465.6 32.54 32
  465.7 9.21 9
  465.8 0.0 0
//