ACCESSION: MSBNK-BGC_Munich-RP023511
RECORD_TITLE: D(-)-Fructose; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 235

CH$NAME: D(-)-Fructose
CH$NAME: beta-D-Fructose
CH$NAME: (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.0634
CH$SMILES: O[C@H]1[C@H](O)[C@H](O[C@]1(O)CO)CO
CH$IUPAC: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
CH$LINK: CAS 57-48-7
CH$LINK: CHEBI 28645
CH$LINK: KEGG C02336
CH$LINK: PUBCHEM CID:439709
CH$LINK: INCHIKEY RFSUNEUAIZKAJO-ARQDHWQXSA-N
CH$LINK: CHEMSPIDER 388775
CH$LINK: COMPTOX DTXSID5023081

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.602 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.0564
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-000i-9000000000-f40ae4502b6a2e3ac882
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
89.0253 782 999
113.0241 38 48
//