ACCESSION: MSBNK-RIKEN_NPDepo-NGA03359
RECORD_TITLE: oreoselone; 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$NAME: oreoselone
CH$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$SPLASH: splash10-000i-0920000000-92b079cbfe8c5cce61a0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  188.2 0.24 0
  188.3 2.02 2
  188.4 6.73 6
  188.5 15.07 15
  188.6 27.05 27
  188.7 42.57 42
  188.8 61.03 60
  188.9 79.81 79
  189.0 94.25 94
  189.1 100.0 99
  189.2 94.39 94
  189.3 76.44 76
  189.4 49.12 49
  189.5 21.14 21
  189.6 2.38 2
  244.4 1.29 1
  244.5 2.98 2
  244.6 5.4 5
  244.7 8.67 8
  244.8 13.19 13
  244.9 18.79 18
  245.0 23.88 23
  245.1 26.46 26
  245.2 25.59 25
  245.3 21.46 21
  245.4 14.82 14
  245.5 7.37 7
  245.6 1.63 1
//