ACCESSION: MSBNK-BGC_Munich-RP014502
RECORD_TITLE: N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
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$LINK: CHEBI 17122
CH$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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 0.601 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.0864
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972
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$SPLASH: splash10-001i-8900000000-1f51446217977cdc82e4
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  61.0268 124 20
  66.0313 46 7
  69.0317 84 13
  73.0279 50 8
  75.0424 38 6
  81.0329 226 37
  82.0285 40 6
  82.0368 88 14
  84.0438 6074 999
  85.0847 76 12
  90.112 36 5
  96.0324 42 6
  96.0442 314 51
  97.0287 154 25
  98.0603 224 36
  99.0447 74 12
  101.0222 54 8
  103.0394 40 6
  109.0286 196 32
  118.1224 50 8
  126.0543 1704 280
  127.0579 166 27
  138.0547 2566 422
  139.0581 384 63
  142.0508 40 6
  143.1029 44 7
  144.0655 1214 199
  144.0785 196 32
  145.0723 92 15
  156.0627 44 7
  168.0659 808 132
  169.0822 48 7
  173.055 56 9
  186.0761 418 68
  204.0869 350 57
//