MassBank Record: NGA01954



 Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01954
RECORD_TITLE: Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Coumarins

CH$NAME: Auraptene CH$COMPOUND_CLASS: Benzopyranoids CH$FORMULA: C19H22O3 CH$EXACT_MASS: 298.38539000000003 CH$SMILES: CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 CH$IUPAC: InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ CH$LINK: CAS 495-02-3 CH$LINK: PUBCHEM CID:1267148 CH$LINK: INCHIKEY RSDDHGSKLOSQFK-RVDMUPIBSA-N
AC$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$SPLASH: splash10-03di-0900000000-7167aab4ef104465d40a PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 162.2 0.19 0 162.3 1.59 1 162.4 5.25 5 162.5 11.65 11 162.6 21.45 21 162.7 35.96 35 162.8 55.41 55 162.9 76.56 76 163.0 93.23 93 163.1 100.0 99 163.2 94.53 94 163.3 77.11 77 163.4 50.98 50 163.5 23.7 23 163.6 4.27 4 //