ACCESSION: MSBNK-RIKEN_NPDepo-NGA03357
RECORD_TITLE: oreoselone; 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$NAME: oreoselone
CH$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$SPLASH: splash10-0002-0190000000-f25f59d7eff0c3748a5e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  188.4 1.26 1
  188.5 2.51 2
  188.6 4.34 4
  188.7 6.72 6
  188.8 9.64 9
  188.9 12.77 12
  189.0 15.29 15
  189.1 16.23 16
  189.2 14.91 14
  189.3 11.33 11
  189.4 6.56 6
  189.5 2.38 2
  244.2 0.4 0
  244.3 1.47 1
  244.4 4.67 4
  244.5 10.56 10
  244.6 19.08 19
  244.7 30.91 30
  244.8 47.98 47
  244.9 69.68 69
  245.0 89.69 89
  245.1 100.0 99
  245.2 97.79 97
  245.3 85.08 84
  245.4 63.93 63
  245.5 37.42 37
  245.6 13.11 13
  245.7 0.14 0
//