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MassBank Record: PR100628

alpha-D-Glucose-1,6-diphosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100628
RECORD_TITLE: alpha-D-Glucose-1,6-diphosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: alpha-D-Glucose-1,6-diphosphate
CH$NAME: Glc-1,6P
CH$NAME: alpha-D-Glucose 1,6-diphosphate
CH$COMPOUND_CLASS: Natural Product; Carbohydrate; Phosphates
CH$FORMULA: C6H14O12P2
CH$EXACT_MASS: 339.99605
CH$SMILES: O[C@@H]([C@H](O)1)[C@@H](COP(O)(O)=O)O[C@@H]([C@H](O)1)OP(O)(O)=O
CH$IUPAC: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
CH$LINK: CAS 10139-18-1
CH$LINK: CHEMSPIDER 74362
CH$LINK: KEGG C01231
CH$LINK: PUBCHEM CID:82400
CH$LINK: INCHIKEY RWHOZGRAXYWRNX-VFUOTHLCSA-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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 338.98825
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002f-9182000000-23bca820b90a45f17acb
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.9603 54.4 847
  96.9701 28.6 445
  138.9821 4.206 65
  158.9291 7.406 115
  205.8559 3.539 55
  241.0126 64.2 999
  294.8416 3.248 51
  294.9989 5.616 87
  338.9883 20.95 326
//

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