ACCESSION: MSBNK-BGC_Munich-RP023411
RECORD_TITLE: L-Rhamnose; 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 234

CH$NAME: L-Rhamnose
CH$NAME: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₂O₅
CH$EXACT_MASS: 164.06848
CH$SMILES: C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O
CH$IUPAC: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
CH$LINK: CAS 3615-41-6
CH$LINK: CHEBI 16055
CH$LINK: CHEMSPIDER 18150
CH$LINK: COMPTOX DTXSID7042647
CH$LINK: INCHIKEY PNNNRSAQSRJVSB-BXKVDMCESA-N
CH$LINK: KEGG C01684
CH$LINK: PUBCHEM CID:19233

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$CHROMATOGRAPHY: RETENTION_TIME 0.604 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0617
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0612
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$SPLASH: splash10-0a4i-9300000000-aba9c0e75315919d15ca
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
59.0138 134 999
146.0325 52 387
//