ACCESSION: MSBNK-IPB_Halle-PB006266
RECORD_TITLE: 4-methylumbelliferyl glucuronide; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2121
COMMENT: CONFIDENCE confident structure

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$COMPOUND_CLASS: Natural Product
CH$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: INCHIKEY ARQXEQLMMNGFDU-JHZZJYKESA-N
CH$LINK: PUBCHEM CID:91553
CH$LINK: COMPTOX DTXSID10891502

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-2623512c813899fbdf64
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.065 40.040 3
  131.048 10.010 0
  133.064 30.030 2
  149.060 30.030 2
  176.940 10.010 0
  177.053 10000.000 999
  177.263 10.010 0
  178.057 860.861 85
  179.057 10.010 0
//