ACCESSION: MSBNK-RIKEN_NPDepo-NGA00388
RECORD_TITLE: Selinidin; 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$NAME: Selinidin
CH$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$SPLASH: splash10-004i-0192000000-9be3d21d68e08fde1935
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  186.5 2.09 2
  186.6 3.76 3
  186.7 6.54 6
  186.8 10.22 10
  186.9 13.87 13
  187.0 16.26 16
  187.1 16.62 16
  187.2 14.89 14
  187.3 11.46 11
  187.4 7.05 7
  187.5 2.89 2
  228.2 0.73 0
  228.3 2.55 2
  228.4 5.91 5
  228.5 10.31 10
  228.6 16.08 16
  228.7 26.03 26
  228.8 43.28 43
  228.9 66.4 66
  229.0 88.04 87
  229.1 100.0 99
  229.2 98.68 98
  229.3 85.03 84
  229.4 62.12 62
  229.5 35.32 35
  229.6 12.51 12
  229.7 0.75 0
  328.5 2.78 2
  328.6 3.59 3
  328.7 5.33 5
  328.8 9.59 9
  328.9 16.56 16
  329.0 24.17 24
  329.1 29.64 29
  329.2 31.42 31
  329.3 29.21 29
  329.4 23.13 23
  329.5 14.34 14
  329.6 5.73 5
  329.7 0.41 0
//