ACCESSION: MSBNK-RIKEN_NPDepo-NGA01240
RECORD_TITLE: Peuarenin; 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$NAME: Peuarenin
CH$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$SPLASH: splash10-0a4i-0000900000-4875554a0374b3540502
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  458.2 0.53 0
  458.3 1.81 1
  458.4 4.43 4
  458.5 8.49 8
  458.6 14.86 14
  458.7 25.86 25
  458.8 43.25 43
  458.9 64.87 64
  459.0 84.81 84
  459.1 97.44 97
  459.2 100.0 99
  459.3 91.18 91
  459.4 70.73 70
  459.5 42.77 42
  459.6 16.65 16
  459.7 1.19 1
//