ACCESSION: MSBNK-LCSB-LU076055
RECORD_TITLE: Purpurin; LC-ESI-QFT; MS2; CE: 75; 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 4849
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 314371.3886719
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$SPLASH: splash10-004j-0950000000-19a239158fdb57a0ebd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  101.0399 C8H5- 1 101.0397 1.86
  129.0349 C9H5O- 1 129.0346 2.77
  143.0504 C10H7O- 1 143.0502 1.16
  147.0452 C9H7O2- 1 147.0452 0.46
  157.0298 C10H5O2- 1 157.0295 1.93
  158.0375 C10H6O2- 1 158.0373 1.06
  159.0454 C10H7O2- 1 159.0452 1.46
  171.0453 C11H7O2- 1 171.0452 0.66
  175.0405 C10H7O3- 1 175.0401 2.49
  182.0374 C12H6O2- 1 182.0373 0.31
  183.0454 C12H7O2- 1 183.0452 1.4
  226.0269 C13H6O4- 1 226.0272 -1
  227.0352 C13H7O4- 1 227.035 0.89
  255.03 C14H7O5- 1 255.0299 0.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  101.0399 7066.1 163
  129.0349 2933.9 67
  143.0504 8498.1 196
  147.0452 35018 809
  157.0298 2754.2 63
  158.0375 5272 121
  159.0454 2666 61
  171.0453 19802.4 457
  175.0405 2473.4 57
  182.0374 3141.6 72
  183.0454 7602.1 175
  226.0269 9849.9 227
  227.0352 43208.6 999
  255.03 3101.9 71
//