ACCESSION: MSBNK-RIKEN_NPDepo-NGA01018
RECORD_TITLE: Purpurin; 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, 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$SPLASH: splash10-0a4i-0190000000-b57ad107a22002d5809b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  186.5 2.48 2
  186.6 3.93 3
  186.7 6.07 6
  186.8 8.79 8
  186.9 11.48 11
  187.0 13.41 13
  187.1 14.13 14
  187.2 13.36 13
  187.3 10.83 10
  187.4 6.89 6
  187.5 2.85 2
  228.5 1.89 1
  228.6 3.0 2
  228.7 5.01 5
  228.8 7.6 7
  228.9 9.8 9
  229.0 10.96 10
  229.1 11.0 10
  229.2 9.95 9
  229.3 7.77 7
  229.4 4.8 4
  229.5 2.0 1
  256.2 1.73 1
  256.3 3.5 3
  256.4 6.54 6
  256.5 11.82 11
  256.6 21.15 21
  256.7 36.75 36
  256.8 58.48 58
  256.9 80.99 80
  257.0 96.22 96
  257.1 100.0 99
  257.2 93.28 93
  257.3 77.22 77
  257.4 52.59 52
  257.5 25.1 25
  257.6 4.64 4
//