ACCESSION: MSBNK-BGC_Munich-RP014512
RECORD_TITLE: N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 20; 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 145

CH$NAME: N-Acetyl-D-Mannosamine
CH$NAME: aldehydo-N-acetyl-D-mannosamine
CH$NAME: N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₅NO₆
CH$EXACT_MASS: 221.0899
CH$SMILES: CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO
CH$IUPAC: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m0/s1
CH$LINK: PUBCHEM CID:22952041
CH$LINK: INCHIKEY MBLBDJOUHNCFQT-XAMCCFCMSA-N
CH$LINK: CHEMSPIDER 18947916

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.617 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 220.0835
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0827
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$SPLASH: splash10-0a4i-9300000000-0103a0398366b23960f5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.014 288 999
  100.0408 76 263
  101.0233 30 104
//