MassBank Record: SM837253



 Purpurin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 6431
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //