ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 76536
CH$LINK: COMPTOX DTXSID60864564

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 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
//