MassBank Record: SM832451



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


ACCESSION: SM832451
RECORD_TITLE: 4-Methylumbelliferyl sulfate; 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 standard compound
COMMENT: INTERNAL_ID 8324

CH$NAME: 4-Methylumbelliferyl sulfate CH$NAME: (4-methyl-2-oxochromen-7-yl) hydrogen sulfate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8O6S CH$EXACT_MASS: 256.00416 CH$SMILES: CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12 CH$IUPAC: InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14) CH$LINK: CAS 25892-63-1 CH$LINK: CHEBI 1905 CH$LINK: KEGG C11585 CH$LINK: PUBCHEM CID:84843 CH$LINK: INCHIKEY FUYLLJCBCKRIAL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 76536
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.138 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.9968 MS$FOCUSED_ION: PRECURSOR_M/Z 254.9969 MS$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: splash10-004i-0910000000-40c2d0c66e551f426494 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.05 C9H7O- 1 131.0502 -1.48 133.0293 C8H5O2- 1 133.0295 -1.31 147.045 C9H7O2- 1 147.0452 -0.85 175.04 C10H7O3- 1 175.0401 -0.34 254.9969 C10H7O6S- 1 254.9969 0.01 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 131.05 97836 7 133.0293 77074.3 6 147.045 52627.8 4 175.04 12309776 999 254.9969 2159405.8 175 //