ACCESSION: MSBNK-LCSB-LU076056
RECORD_TITLE: Purpurin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 760
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4852
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4850
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Purpurin
CH$NAME: 1,2,4-trihydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₅
CH$EXACT_MASS: 256.0372
CH$SMILES: OC1=CC(O)=C(O)C2=C1C(=O)C1=C(C=CC=C1)C2=O
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.032 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0299
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 292150.3613281
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 2.99.2

PK$SPLASH: splash10-0f6t-0910000000-f7648e9bef5ea033670e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  101.0397 C8H5- 1 101.0397 0.43
  129.0348 C9H5O- 1 129.0346 1.7
  143.0501 C10H7O- 1 143.0502 -0.65
  147.0452 C9H7O2- 1 147.0452 0.35
  158.0373 C10H6O2- 1 158.0373 -0.29
  171.0451 C11H7O2- 1 171.0452 -0.58
  175.0405 C10H7O3- 1 175.0401 2.22
  182.037 C12H6O2- 1 182.0373 -1.53
  183.0449 C12H7O2- 1 183.0452 -1.18
  226.0277 C13H6O4- 1 226.0272 2.58
  227.0355 C13H7O4- 1 227.035 2.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  101.0397 23499.1 706
  129.0348 2995 90
  143.0501 4535.7 136
  147.0452 33236.8 999
  158.0373 2324 69
  171.0451 7679.8 230
  175.0405 1821.6 54
  182.037 2190.5 65
  183.0449 2482.8 74
  226.0277 4767.1 143
  227.0355 7359.1 221
//