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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000074

Phlorizin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000074
RECORD_TITLE: Phlorizin; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
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$NAME: Phlorizin
CH$COMPOUND_CLASS: Natural Product; Glycoside
CH$FORMULA: C21H24O10
CH$EXACT_MASS: 436.13695
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: PUBCHEM CID:6072
CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N
CH$LINK: COMPTOX DTXSID3075339

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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 666.018 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 437.14423
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-0129300000-85b4094b3a111acabac5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  126.667191 1131.951294 89
  130.268692 1242.822876 97
  148.443756 1171.147949 92
  149.185349 1238.74707 97
  188.826813 1086.748413 85
  218.761246 1100.008911 86
  275.092041 2953.310059 231
  297.095093 1189.187134 93
  299.09082 3359.36377 263
  317.101898 6711.330566 526
  325.606781 1405.05835 110
  341.10199 9310.301758 729
  353.097961 1635.204468 128
  365.10022 1615.901001 127
  371.111664 1995.749756 156
  383.112762 7100.275391 556
  393.13504 6775.021973 531
  401.124176 2819.817871 221
  419.132294 12752.049805 999
//

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