ACCESSION: MSBNK-BGC_Munich-RP023311
RECORD_TITLE: D(-)-Arabinonse; 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 233

CH$NAME: D(-)-Arabinonse
CH$NAME: D-(-)-Arabinose
CH$NAME: (2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₀O₅
CH$EXACT_MASS: 150.0528
CH$SMILES: C([C@H]([C@H]([C@@H](C=O)O)O)O)O
CH$IUPAC: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
CH$LINK: CAS 147-81-9
CH$LINK: CHEBI 46983
CH$LINK: PUBCHEM CID:66308
CH$LINK: INCHIKEY PYMYPHUHKUWMLA-WDCZJNDASA-N
CH$LINK: CHEMSPIDER 59687
CH$LINK: COMPTOX DTXSID70858954

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$CHROMATOGRAPHY: RETENTION_TIME 0.631 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 89.025
MS$FOCUSED_ION: PRECURSOR_M/Z 149.0455
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$SPLASH: splash10-0a4i-9000000000-8b4cbdfdbd1d64750afc
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
59.0136 174 999
//