ACCESSION: MSBNK-CASMI_2016-SM802851
RECORD_TITLE: Alizarin; 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 8028

CH$NAME: Alizarin
CH$NAME: 1,2-Dihydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₄
CH$EXACT_MASS: 240.04226
CH$SMILES: OC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O
CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
CH$LINK: CAS 72-48-0
CH$LINK: CHEBI 16866
CH$LINK: KEGG C01474
CH$LINK: PUBCHEM CID:6293
CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6056
CH$LINK: COMPTOX DTXSID5045960

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 10.874 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 239.035
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$SPLASH: splash10-000i-0090000000-2e1af3fb26b31d5b8b16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0501 C11H7O- 1 155.0502 -0.59
  167.0503 C12H7O- 1 167.0502 0.43
  183.0452 C12H7O2- 1 183.0452 0.31
  210.0323 C13H6O3- 1 210.0322 0.25
  211.04 C13H7O3- 1 211.0401 -0.15
  238.0271 C14H6O4- 1 238.0272 -0.11
  239.035 C14H7O4- 1 239.035 -0.08
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  155.0501 6326.1 2
  167.0503 40870.8 18
  183.0452 5171 2
  210.0323 46816.6 20
  211.04 142608.7 63
  238.0271 39351.4 17
  239.035 2228726.5 999
//