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MassBank Record: MSBNK-RIKEN-PR100068

D-Glucosamine-6-phosphate; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

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

ACCESSION: MSBNK-RIKEN-PR100068
RECORD_TITLE: D-Glucosamine-6-phosphate; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Glucosamine-6-phosphate
CH$NAME: 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
CH$COMPOUND_CLASS: Carbohydrate Phosphates
CH$FORMULA: C6H14NO8P
CH$EXACT_MASS: 259.04570
CH$SMILES: O[C@@H](O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
CH$LINK: CAS 3616-42-0
CH$LINK: CHEMSPIDER 388356
CH$LINK: KEGG C00352
CH$LINK: KNAPSACK C00019580
CH$LINK: PUBCHEM CID:439217
CH$LINK: INCHIKEY XHMJOUIAFHJHBW-UKFBFLRUSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.24
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 260.0535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08i0-1690000000-f08f9e49e698f1aa134d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  84.0472 8.723 253
  98.0660 3.578 104
  108.0511 5.798 168
  126.0603 25.34 736
  144.0716 12.55 365
  206.0274 10.61 308
  224.0401 6.027 175
  242.0579 3.449 100
  259.9533 4.443 129
  260.0535 34.38 999
//

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