ACCESSION: MSBNK-MetaboLights-ML003551
RECORD_TITLE: D-fructose 1-phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 35

CH$NAME: D-fructose 1-phosphate
CH$NAME: [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₃O₉P
CH$EXACT_MASS: 260.0297
CH$SMILES: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
CH$IUPAC: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1
CH$LINK: CHEBI 18105
CH$LINK: PUBCHEM CID:65246
CH$LINK: INCHIKEY ZKLLSNQJRLJIGT-UYFOZJQFSA-N
CH$LINK: CHEMSPIDER 58741
CH$LINK: COMPTOX DTXSID20891553

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.4 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0224
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0002-9010000000-09fb21847135e58a6be8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9591 O3P- 1 78.9591 1.09
  96.9696 H2O4P- 1 96.9696 0.12
  101.0244 C4H5O3- 1 101.0244 -0.47
  161.0453 C6H9O5- 1 161.0455 -1.78
  168.9909 C3H6O6P- 1 168.9907 1.19
  187.0014 C3H8O7P- 1 187.0013 0.41
  259.0224 C6H12O9P- 1 259.0224 -0.09
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9591 11615.8 147
  96.9696 78592.1 999
  101.0244 1667.8 21
  161.0453 174.1 2
  168.9909 3210.9 40
  187.0014 97.3 1
  259.0224 19321 245
//