ACCESSION: MSBNK-RIKEN_NPDepo-NGA00191
RECORD_TITLE: Felamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0059000000-ced84a6feb051f93081e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  228.3 1.86 1
  228.4 3.43 3
  228.5 5.88 5
  228.6 10.08 10
  228.7 17.48 17
  228.8 28.7 28
  228.9 41.73 41
  229.0 52.51 52
  229.1 57.78 57
  229.2 56.74 56
  229.3 49.69 49
  229.4 37.06 37
  229.5 21.2 21
  229.6 7.18 7
  229.7 0.03 0
  350.2 1.0 0
  350.3 2.65 2
  350.4 5.09 5
  350.5 8.12 8
  350.6 13.11 13
  350.7 23.15 23
  350.8 40.31 40
  350.9 62.52 62
  351.0 83.87 83
  351.1 97.88 97
  351.2 100.0 99
  351.3 88.13 88
  351.4 63.81 63
  351.5 34.24 34
  351.6 10.01 9
  351.7 0.0 0
//