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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01955
RECORD_TITLE: Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0900000000-33a7be621a10d00b4e30
PK$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
//

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