ACCESSION: MSBNK-RIKEN_NPDepo-NGA00387
RECORD_TITLE: Selinidin; 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$NAME: Selinidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₉H₂₀O₅
CH$EXACT_MASS: 328.3683
CH$SMILES: C/C=C(\C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C
CH$IUPAC: InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5+
CH$LINK: CAS 19427-82-8
CH$LINK: CHEMSPIDER 581373
CH$LINK: INCHIKEY RRHCDWLSHIIIIT-VZUCSPMQSA-N
CH$LINK: PUBCHEM CID:5367834

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$SPLASH: splash10-004i-0490000000-c815691f1bcb00baf91a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  186.3 1.85 1
  186.4 3.37 3
  186.5 6.12 6
  186.6 11.3 11
  186.7 19.94 19
  186.8 31.45 31
  186.9 43.05 43
  187.0 51.23 51
  187.1 53.64 53
  187.2 49.53 49
  187.3 39.26 39
  187.4 24.91 24
  187.5 10.81 10
  187.6 1.45 1
  228.2 0.93 0
  228.3 2.56 2
  228.4 5.15 5
  228.5 8.94 8
  228.6 15.99 15
  228.7 29.67 29
  228.8 50.72 50
  228.9 74.2 74
  229.0 92.28 92
  229.1 100.0 99
  229.2 96.82 96
  229.3 83.38 83
  229.4 60.78 60
  229.5 33.8 33
  229.6 11.07 11
  229.7 0.0 0
//