ACCESSION: MSBNK-RIKEN_NPDepo-NGA03358
RECORD_TITLE: oreoselone; 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$NAME: oreoselone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₄H₁₂O₄
CH$EXACT_MASS: 244.2493
CH$SMILES: CC(C)C1Oc2cc3oc(=O)ccc3cc2C1=O
CH$IUPAC: InChI=1S/C14H12O4/c1-7(2)14-13(16)9-5-8-3-4-12(15)17-10(8)6-11(9)18-14/h3-7,14H,1-2H3
CH$LINK: CAS 58845-66-2
CH$LINK: INCHIKEY PYTXVUBIYABGPG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20954551
CH$LINK: PUBCHEM CID:2841563

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$SPLASH: splash10-000b-0790000000-9b312f11f6cb261c1582
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  188.2 0.78 0
  188.3 2.11 2
  188.4 4.82 4
  188.5 10.1 10
  188.6 18.84 18
  188.7 31.29 31
  188.8 47.18 47
  188.9 64.24 64
  189.0 77.4 77
  189.1 81.44 81
  189.2 74.16 74
  189.3 56.78 56
  189.4 33.79 33
  189.5 12.73 12
  189.6 0.82 0
  244.2 0.44 0
  244.3 1.42 1
  244.4 4.66 4
  244.5 10.7 10
  244.6 19.36 19
  244.7 31.04 31
  244.8 47.17 47
  244.9 67.58 67
  245.0 87.63 87
  245.1 100.0 99
  245.2 99.49 99
  245.3 85.16 85
  245.4 60.02 59
  245.5 31.3 31
  245.6 8.65 8
  245.7 0.0 0
//