ACCESSION: MSBNK-CASMI_2016-SM837253
RECORD_TITLE: Purpurin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8372

CH$NAME: Purpurin
CH$NAME: 1,2,4-trihydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₅
CH$EXACT_MASS: 256.03717
CH$SMILES: OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O
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$LINK: CHEBI 8645
CH$LINK: KEGG C10395
CH$LINK: PUBCHEM CID:6683
CH$LINK: INCHIKEY BBNQQADTFFCFGB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6431
CH$LINK: COMPTOX DTXSID4021214

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.840 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0021
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0299
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-0090000000-fdf6f240d32f873d58bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.0449 C11H7O2- 1 171.0452 -1.61
  183.0453 C12H7O2- 1 183.0452 0.89
  227.035 C13H7O4- 1 227.035 0.12
  255.03 C14H7O5- 1 255.0299 0.27
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  171.0449 4959.4 14
  183.0453 6598.9 18
  227.035 72580.4 205
  255.03 352911.8 999
//