ACCESSION: MSBNK-RIKEN_NPDepo-NGA02840
RECORD_TITLE: ellagic acid; 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, 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$SPLASH: splash10-0udi-0009000000-8550d545597b4bd9ef78
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  302.1 2.04 2
  302.2 2.82 2
  302.3 5.03 5
  302.4 9.26 9
  302.5 16.71 16
  302.6 29.74 29
  302.7 48.92 48
  302.8 70.0 69
  302.9 86.89 86
  303.0 96.95 96
  303.1 100.0 99
  303.2 93.0 92
  303.3 71.93 71
  303.4 40.66 40
  303.5 12.14 12
  303.6 0.0 0
//