MassBank Record: NGA03359



 oreoselone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03359
RECORD_TITLE: oreoselone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Coumarins

CH$NAME: oreoselone CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C14H12O4 CH$EXACT_MASS: 244.24934000000002 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
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 //