MassBank Record: MSBNK-RIKEN_NPDepo-NGA03572

Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

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

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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

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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

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

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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
//