MassBank Record: MSBNK-RIKEN_NPDepo-NGA01954
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01954
RECORD_TITLE: Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: Auraptene
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C19H22O3
CH$EXACT_MASS: 298.3854
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: CHEMSPIDER
1267148
CH$LINK: INCHIKEY
RSDDHGSKLOSQFK-RVDMUPIBSA-N
CH$LINK: COMPTOX
DTXSID80897576
CH$LINK: PUBCHEM
CID:1550607
AC$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
//
system version 2.2.4-SNAPSHOT