MassBank Record: NGA01955



 Auraptene; 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: NGA01955
RECORD_TITLE: Auraptene; 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$NAME: Auraptene CH$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$SPLASH: splash10-03di-0900000000-33a7be621a10d00b4e30 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 162.2 0.28 0 162.3 1.32 1 162.4 4.56 4 162.5 10.68 10 162.6 19.88 19 162.7 32.84 32 162.8 50.58 50 162.9 71.57 71 163.0 90.19 90 163.1 100.0 99 163.2 97.82 97 163.3 83.55 83 163.4 59.21 59 163.5 30.95 30 163.6 8.3 8 163.7 0.0 0 //