ACCESSION: MSBNK-RIKEN_NPDepo-NGA00189
RECORD_TITLE: Felamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004i-0190000000-6d64a41d6949f2bc7e0b
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  104.5 2.62 2
  104.6 3.79 3
  104.7 6.23 6
  104.8 9.73 9
  104.9 12.87 12
  105.0 14.26 14
  105.1 13.83 13
  105.2 12.38 12
  105.3 10.19 10
  105.4 7.01 7
  105.5 3.33 3
  210.6 1.63 1
  210.7 2.89 2
  210.8 5.03 5
  210.9 7.52 7
  211.0 9.33 9
  211.1 9.86 9
  211.2 9.24 9
  211.3 7.73 7
  211.4 5.41 5
  211.5 2.73 2
  212.6 1.96 1
  212.7 3.39 3
  212.8 5.58 5
  212.9 7.89 7
  213.0 9.49 9
  213.1 10.14 10
  213.2 10.04 10
  213.3 9.11 9
  213.4 7.18 7
  213.7 3.96 3
  213.8 6.13 6
  213.9 8.92 8
  214.0 11.14 11
  214.1 12.08 12
  214.2 11.53 11
  214.3 9.38 9
  214.4 5.89 5
  214.5 2.24 2
  228.2 1.21 1
  228.3 3.39 3
  228.4 6.73 6
  228.5 9.92 9
  228.6 13.37 13
  228.7 21.48 21
  228.8 39.27 39
  228.9 65.08 65
  229.0 88.84 88
  229.1 100.0 99
  229.2 95.66 95
  229.3 79.5 79
  229.4 56.27 56
  229.5 30.9 30
  229.6 10.04 10
  229.7 0.0 0
//