MassBank Record: SM802851



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


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 6056
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.874 min AC$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 //