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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01953

Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01953
RECORD_TITLE: Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0900000000-addc41da97ee41f1c1d9
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  136.6 1.44 1
  136.7 2.52 2
  136.8 4.4 4
  136.9 7.17 7
  137.0 10.16 10
  137.1 12.25 12
  137.2 12.79 12
  137.3 11.8 11
  137.4 9.56 9
  137.5 6.32 6
  137.6 2.89 2
  162.3 1.08 1
  162.4 3.77 3
  162.5 9.73 9
  162.6 20.47 20
  162.7 36.66 36
  162.8 57.03 56
  162.9 77.76 77
  163.0 93.43 93
  163.1 100.0 99
  163.2 96.34 96
  163.3 82.41 82
  163.4 58.86 58
  163.5 30.7 30
  163.6 7.7 7
  163.7 0.0 0
  298.8 2.01 2
  298.9 3.32 3
  299.0 4.68 4
  299.1 5.58 5
  299.2 5.78 5
  299.3 5.32 5
  299.4 4.33 4
  299.5 2.89 2
//

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