ACCESSION: MSBNK-RIKEN_NPDepo-NGA01956
RECORD_TITLE: Auraptene; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-1900000000-f949ccd82a46448a7e0b
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  80.6 1.79 1
  80.7 3.03 3
  80.8 4.96 4
  80.9 7.16 7
  81.0 8.81 8
  81.1 9.28 9
  81.2 8.69 8
  81.3 7.46 7
  81.4 5.68 5
  81.5 3.4 3
  90.7 2.6 2
  90.8 3.61 3
  90.9 4.62 4
  91.0 5.29 5
  91.1 5.45 5
  91.2 5.24 5
  91.3 4.69 4
  91.4 3.58 3
  91.5 2.02 2
  106.5 1.48 1
  106.6 2.55 2
  106.7 3.97 3
  106.8 5.97 5
  106.9 8.37 8
  107.0 10.23 10
  107.1 10.76 10
  107.2 10.06 10
  107.3 8.55 8
  107.4 6.29 6
  107.5 3.47 3
  118.5 1.39 1
  118.6 2.6 2
  118.7 4.34 4
  118.8 6.54 6
  118.9 8.83 8
  119.0 10.43 10
  119.1 10.72 10
  119.2 9.69 9
  119.3 7.74 7
  119.4 5.22 5
  119.5 2.58 2
  162.2 0.35 0
  162.3 1.37 1
  162.4 4.65 4
  162.5 11.18 11
  162.6 21.64 21
  162.7 36.32 36
  162.8 54.85 54
  162.9 74.95 74
  163.0 91.78 91
  163.1 100.0 99
  163.2 96.81 96
  163.3 82.22 82
  163.4 58.37 58
  163.5 30.94 30
  163.6 8.68 8
  163.7 0.0 0
  174.7 2.09 2
  174.8 3.44 3
  174.9 4.6 4
  175.0 5.15 5
  175.1 5.22 5
  175.2 4.94 4
  175.3 4.11 4
  175.4 2.67 2
//