MassBank Record: NGA03360



 oreoselone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03360
RECORD_TITLE: oreoselone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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-0900000000-d25019c773a396206a3e PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 88.5 1.32 1 88.6 2.79 2 88.7 4.87 4 88.8 6.83 6 88.9 7.95 7 89.0 8.28 8 89.1 8.49 8 89.2 8.72 8 89.3 8.17 8 89.4 6.13 6 89.5 3.19 3 104.6 1.44 1 104.7 2.54 2 104.8 3.9 3 104.9 4.93 4 105.0 5.26 5 105.1 5.15 5 105.2 4.84 4 105.3 4.06 4 105.4 2.63 2 116.8 1.81 1 116.9 3.5 3 117.0 5.18 5 117.1 5.83 5 117.2 5.0 4 117.3 3.17 3 132.5 2.18 2 132.6 3.41 3 132.7 5.57 5 132.8 8.61 8 132.9 11.5 11 133.0 13.08 13 133.1 13.12 13 133.2 11.92 11 133.3 9.41 9 133.4 5.68 5 133.5 1.98 1 144.3 1.43 1 144.4 2.99 2 144.5 5.94 5 144.6 11.04 11 144.7 18.36 18 144.8 26.38 26 144.9 32.44 32 145.0 34.68 34 145.1 33.44 33 145.2 30.2 30 145.3 25.21 25 145.4 17.73 17 145.5 8.75 8 145.6 1.61 1 188.2 0.72 0 188.3 2.28 2 188.4 6.95 6 188.5 15.36 15 188.6 27.77 27 188.7 44.27 44 188.8 63.57 63 188.9 81.91 81 189.0 94.86 94 189.1 100.0 99 189.2 96.03 95 189.3 80.92 80 189.4 55.08 55 189.5 25.92 25 189.6 4.59 4 189.7 0.0 0 //