ACCESSION: MSBNK-RIKEN_NPDepo-NGA02838
RECORD_TITLE: ellagic acid; 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, Ellagic acids, Benzopyranoids, Pyrans

CH$NAME: ellagic acid
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C₁₄H₆O₈
CH$EXACT_MASS: 302.1991
CH$SMILES: O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
CH$IUPAC: InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
CH$LINK: CAS 476-66-4
CH$LINK: CHEMSPIDER 4445149
CH$LINK: INCHIKEY AFSDNFLWKVMVRB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020557
CH$LINK: PUBCHEM CID:5281855

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$SPLASH: splash10-0udi-0009000000-2a174eca4ea481035146
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  274.8 1.77 1
  274.9 3.65 3
  275.0 5.23 5
  275.1 5.4 5
  275.2 4.09 4
  275.3 2.28 2
  284.6 1.55 1
  284.7 3.21 3
  284.8 5.47 5
  284.9 7.1 7
  285.0 7.05 7
  285.1 5.42 5
  285.2 3.25 3
  302.2 0.31 0
  302.3 0.74 0
  302.4 4.85 4
  302.5 14.96 14
  302.6 29.6 29
  302.7 45.83 45
  302.8 61.7 61
  302.9 77.06 76
  303.0 91.32 91
  303.1 99.97 99
  303.2 94.47 94
  303.3 70.06 69
  303.4 35.01 34
  303.5 6.52 6
  303.6 0.0 0
//