ACCESSION: MSBNK-CASMI_2016-SM832751
RECORD_TITLE: 4-Methylumbelliferyl-beta-D-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, 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 8327

CH$NAME: 4-Methylumbelliferyl-beta-D-glucuronide
CH$NAME: 4-Methylumbelliferyl glucuronide
CH$NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆O₉
CH$EXACT_MASS: 352.07943
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
CH$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$LINK: PUBCHEM CID:91553
CH$LINK: INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N
CH$LINK: CHEMSPIDER 82667

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 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
//