ACCESSION: MSBNK-RIKEN_NPDepo-NGA01019
RECORD_TITLE: Purpurin; 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, Organic chemicals, Polycyclic compounds, Anthracenes

CH$NAME: Purpurin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₁₄H₈O₅
CH$EXACT_MASS: 256.2169
CH$SMILES: O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
CH$IUPAC: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
CH$LINK: CAS 81-54-9
CH$LINK: CHEMSPIDER 6431
CH$LINK: INCHIKEY BBNQQADTFFCFGB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021214
CH$LINK: PUBCHEM CID:6683

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$SPLASH: splash10-0a4i-0090000000-ac80402102d86a334335
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  256.2 0.55 0
  256.3 2.82 2
  256.4 7.08 7
  256.5 12.99 12
  256.6 21.68 21
  256.7 35.83 35
  256.8 56.12 56
  256.9 77.97 77
  257.0 94.09 93
  257.1 100.0 99
  257.2 94.77 94
  257.3 78.07 77
  257.4 51.61 51
  257.5 23.19 23
  257.6 3.3 3
//