ACCESSION: MSBNK-RIKEN_NPDepo-CB000408
RECORD_TITLE: ellagic acid; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0901000000-505410e00f8f0387c4df
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  100.0000 16528.9531 60
  100.1000 31696.7109 116
  100.3000 52503.7305 193
  100.4000 174623.5781 646
  100.5000 269519.2500 999
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  101.0000 154399.8750 571
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  392.2000 6222.6675 22
  604.8000 7000.5000 24
  621.5000 6028.2080 21
//