ACCESSION: MSBNK-RIKEN_NPDepo-NGA01238
RECORD_TITLE: Peuarenin; 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$NAME: Peuarenin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₂₆O₉
CH$EXACT_MASS: 458.4694
CH$SMILES: CC1OC1(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC(C)(C)C1OC(=O)C1(C)OC1C
CH$IUPAC: InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3
CH$LINK: CAS 37975-61-4
CH$LINK: CHEMSPIDER 10254748
CH$LINK: INCHIKEY XVGNCXGTKQLGAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3766646

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$SPLASH: splash10-0a4i-0022900000-5dfe46fb36b3dbb79dcc
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  226.5 2.03 2
  226.6 3.12 3
  226.7 5.2 5
  226.8 8.55 8
  226.9 12.65 12
  227.0 16.11 16
  227.1 17.55 17
  227.2 16.48 16
  227.3 13.36 13
  227.4 9.01 9
  227.5 4.51 4
  228.7 2.1 2
  228.8 3.41 3
  228.9 4.87 4
  229.0 6.11 6
  229.1 6.75 6
  229.2 6.5 6
  229.3 5.31 5
  229.4 3.5 3
  244.7 1.69 1
  244.8 2.83 2
  244.9 4.07 4
  245.0 4.97 4
  245.1 5.17 5
  245.2 4.56 4
  245.3 3.28 3
  342.4 1.27 1
  342.5 2.4 2
  342.6 4.07 4
  342.7 6.99 6
  342.8 11.79 11
  342.9 17.93 17
  343.0 23.54 23
  343.1 26.8 26
  343.2 26.92 26
  343.3 23.75 23
  343.4 17.48 17
  343.5 9.6 9
  343.6 2.91 2
  458.2 0.85 0
  458.3 2.39 2
  458.4 5.44 5
  458.5 10.15 10
  458.6 17.0 16
  458.7 27.53 27
  458.8 43.23 43
  458.9 62.92 62
  459.0 81.98 81
  459.1 95.29 95
  459.2 100.0 99
  459.3 94.66 94
  459.4 77.95 77
  459.5 51.64 51
  459.6 23.7 23
  459.7 4.14 4
//