ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000020
RECORD_TITLE: 4-Methylumbelliferylglucuronide; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.05.21)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: 4-Methylumbelliferylglucuronide
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₆H₁₆O₉
CH$EXACT_MASS: 352.07944
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: COMPTOX DTXSID10891502

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 526.264 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 353.08672
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-b15fc3f2bcdaacd92db4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  100.681831 1103.707153 1
  101.956604 1258.026489 1
  105.069016 2264.350098 2
  111.07888 1207.313721 1
  118.935005 1087.751099 1
  121.06382 1905.50293 2
  148.514084 1236.976807 1
  168.973404 1221.049805 1
  177.054108 942829.0 999
  190.249969 1019.824341 1
  219.254578 1188.749023 1
  281.129639 1329.793457 1
  304.068115 13790.054688 15
  322.704956 1225.645386 1
  335.109528 5907.481934 6
  350.879272 1196.224487 1
  353.545074 1141.643799 1
  356.204773 1285.976807 1
  371.753052 1213.239624 1
  379.673462 1156.692261 1
  392.143951 1342.036255 1
//