MassBank Record: RP014503

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N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: RP014503
RECORD_TITLE: N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 40; 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: 221.08990000000000009094947017729282379150390625
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: CHEMSPIDER 18947916
CH$LINK: INCHIKEY MBLBDJOUHNCFQT-XAMCCFCMSA-N
CH$LINK: PUBCHEM CID:22952041

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-001i-9000000000-260284ba42b6c5a8f270
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0165 208 39
  55.0395 48 9
  61.0274 252 47
  69.0327 756 143
  71.0113 86 16
  71.0495 84 15
  72.0438 248 47
  73.0278 144 27
  79.0536 60 11
  81.0322 934 177
  82.0648 192 36
  83.0128 382 72
  83.037 94 17
  83.0487 194 36
  84.0438 5262 999
  86.0568 54 10
  91.055 66 12
  96.0441 2642 501
  97.0281 330 62
  97.0491 186 35
  98.0593 372 70
  99.0449 116 22
  100.0394 126 23
  109.0286 186 35
  110.1027 54 10
  126.055 148 28
  138.0312 54 10
  138.0552 300 56
  144.0641 192 36
//