ACCESSION: MSBNK-LCSB-LU076054
RECORD_TITLE: Purpurin; LC-ESI-QFT; MS2; CE: 60; 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 4850
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4848
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 311017.4648437
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$SPLASH: splash10-004i-0490000000-1aa3ef87345453507049
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0503 C10H7O- 1 143.0502 0.52
  147.0452 C9H7O2- 1 147.0452 0.35
  157.0296 C10H5O2- 1 157.0295 0.77
  159.0451 C10H7O2- 1 159.0452 -0.46
  171.0452 C11H7O2- 1 171.0452 0.4
  175.0403 C10H7O3- 1 175.0401 1.27
  183.045 C12H7O2- 1 183.0452 -0.85
  226.0273 C13H6O4- 1 226.0272 0.42
  227.0351 C13H7O4- 1 227.035 0.36
  255.03 C14H7O5- 1 255.0299 0.53
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  143.0503 7450.7 67
  147.0452 12197.7 110
  157.0296 3281.8 29
  159.0451 4713.6 42
  171.0452 18933.6 171
  175.0403 5084.3 46
  183.045 14939.3 135
  226.0273 6994.1 63
  227.0351 110182.1 999
  255.03 28280.1 256
//