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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00192

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00192
RECORD_TITLE: Felamidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0019000000-3185c36cacbcbdb387f6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  228.6 1.93 1
  228.7 3.63 3
  228.8 6.43 6
  228.9 9.53 9
  229.0 11.69 11
  229.1 12.31 12
  229.2 11.58 11
  229.3 9.77 9
  229.4 6.97 6
  229.5 3.69 3
  350.2 1.32 1
  350.3 3.06 3
  350.4 5.24 5
  350.5 8.0 7
  350.6 13.42 13
  350.7 25.07 25
  350.8 44.55 44
  350.9 68.29 68
  351.0 88.94 88
  351.1 100.0 99
  351.2 98.36 98
  351.3 83.58 83
  351.4 58.19 58
  351.5 29.56 29
  351.6 7.54 7
  351.7 0.0 0
//

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