ACCESSION: MSBNK-RIKEN_NPDepo-NGA01239
RECORD_TITLE: Peuarenin; 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$NAME: Peuarenin
CH$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$SPLASH: splash10-0a4i-0000900000-48badc92e68f9b8ca37c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  342.7 1.82 1
  342.8 2.91 2
  342.9 4.07 4
  343.0 4.97 4
  343.1 5.41 5
  343.2 5.29 5
  343.3 4.54 4
  343.4 3.19 3
  458.2 0.94 0
  458.3 2.56 2
  458.4 5.47 5
  458.5 9.45 9
  458.6 14.98 14
  458.7 24.31 24
  458.8 39.66 39
  458.9 59.87 59
  459.0 79.87 79
  459.1 94.22 94
  459.2 100.0 99
  459.3 95.67 95
  459.4 79.65 79
  459.5 53.44 53
  459.6 24.98 24
  459.7 4.72 4
  459.8 0.0 0
//