ACCESSION: MSBNK-BGC_Munich-RP022811
RECORD_TITLE: D-Galactose; 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 228

CH$NAME: D-Galactose
CH$NAME: alpha-D-galactose
CH$NAME: (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.0634
CH$SMILES: O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
CH$LINK: CAS 59-23-4
CH$LINK: CHEBI 28061
CH$LINK: KEGG C00984
CH$LINK: PUBCHEM CID:439357
CH$LINK: INCHIKEY WQZGKKKJIJFFOK-PHYPRBDBSA-N
CH$LINK: CHEMSPIDER 388480
CH$LINK: COMPTOX DTXSID90189974

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$CHROMATOGRAPHY: RETENTION_TIME 0.576 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.0573
MS$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$SPLASH: splash10-059i-9100000000-33aacf4c62b17cfa394e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.0143 172 641
  71.0137 186 693
  89.0248 268 999
  101.0252 56 208
  113.0246 28 104
//