ACCESSION: MSBNK-RIKEN_NPDepo-NGA00386
RECORD_TITLE: Selinidin; 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$NAME: Selinidin
CH$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$SPLASH: splash10-000i-0940000000-6292a4c94e7aa14adea8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  158.6 1.47 1
  158.7 2.67 2
  158.8 4.62 4
  158.9 6.81 6
  159.0 8.36 8
  159.1 8.75 8
  159.2 8.01 8
  159.3 6.3 6
  159.4 3.92 3
  186.2 1.51 1
  186.3 3.31 3
  186.4 6.31 6
  186.5 11.63 11
  186.6 21.42 21
  186.7 37.41 37
  186.8 58.44 58
  186.9 79.55 79
  187.0 94.57 94
  187.1 100.0 99
  187.2 95.36 95
  187.3 80.55 80
  187.4 56.43 56
  187.5 28.7 28
  187.6 6.99 6
  187.7 0.0 0
  228.3 1.66 1
  228.4 3.34 3
  228.5 6.07 6
  228.6 10.22 10
  228.7 16.92 16
  228.8 27.34 27
  228.9 40.8 40
  229.0 53.6 53
  229.1 61.01 60
  229.2 60.42 60
  229.3 51.97 51
  229.4 37.59 37
  229.5 20.9 20
  229.6 6.96 6
  229.7 0.0 0
//