MassBank Record: SM832751



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


ACCESSION: SM832751
RECORD_TITLE: 4-Methylumbelliferyl glucuronide; 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 8327

CH$NAME: 4-Methylumbelliferyl glucuronide CH$NAME: (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H16O9 CH$EXACT_MASS: 352.07943 CH$SMILES: CC1=CC(=O)OC2=CC(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12 CH$IUPAC: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12+,13+,14-,16+/m0/s1 CH$LINK: PUBCHEM CID:2733792 CH$LINK: INCHIKEY ARQXEQLMMNGFDU-SQCNAZHOSA-N CH$LINK: CHEMSPIDER 2015562
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 5.946 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 351.0722 MS$FOCUSED_ION: PRECURSOR_M/Z 351.0722 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$SPLASH: splash10-004i-0901000000-d8348c023cec1e45f249 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.0091 H4NO5- 1 98.0095 -3.59 129.0189 C5H5O4- 1 129.0193 -3.12 130.0424 C9H6O- 1 130.0424 0.02 131.0501 C9H7O- 1 131.0502 -0.9 133.0293 C8H5O2- 1 133.0295 -1.54 147.0452 C9H7O2- 1 147.0452 0.4 157.0144 C6H5O5- 1 157.0142 0.95 175.0249 C6H7O6- 1 175.0248 0.34 175.0401 C10H7O3- 1 175.0401 0.27 351.0721 C16H15O9- 1 351.0722 -0.16 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 98.0091 3012.3 1 129.0189 28955.3 18 130.0424 3622.8 2 131.0501 26157.2 16 133.0293 21287 13 147.0452 12631.9 8 157.0144 18925.9 12 175.0249 279877.2 179 175.0401 1559947.2 999 351.0721 268055.8 171 //