ACCESSION: MSBNK-RIKEN_NPDepo-NGA00190
RECORD_TITLE: Felamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: Felamidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₁H₁₈O₅
CH$EXACT_MASS: 350.3746
CH$SMILES: CC(C)(OC(=O)c1ccccc1)C1Cc2cc3ccc(=O)oc3cc2O1
CH$IUPAC: InChI=1S/C21H18O5/c1-21(2,26-20(23)13-6-4-3-5-7-13)18-11-15-10-14-8-9-19(22)25-16(14)12-17(15)24-18/h3-10,12,18H,11H2,1-2H3
CH$LINK: CAS 17559-85-2
CH$LINK: CHEMSPIDER 895427
CH$LINK: INCHIKEY VIPXLQMQEIDXMH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2841561

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+H]+

PK$SPLASH: splash10-004i-0093000000-22416a41675f89ade091
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  228.2 1.21 1
  228.3 2.56 2
  228.4 4.94 4
  228.5 8.71 8
  228.6 15.48 15
  228.7 28.19 28
  228.8 48.24 48
  228.9 71.94 71
  229.0 91.41 91
  229.1 100.0 99
  229.2 96.01 95
  229.3 80.93 80
  229.4 57.38 57
  229.5 30.63 30
  229.6 8.83 8
  229.7 0.0 0
  350.4 2.14 2
  350.5 3.32 3
  350.6 5.06 5
  350.7 8.47 8
  350.8 14.55 14
  350.9 22.6 22
  351.0 30.02 29
  351.1 34.3 34
  351.2 34.62 34
  351.3 30.95 30
  351.4 23.24 23
  351.5 12.9 12
  351.6 3.73 3
//