MassBank Record: RP014501

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N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+

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

ACCESSION: RP014501
RECORD_TITLE: N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-0udi-0890000000-d575955cc52f31e107eb
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  45.0913 40 2
  54.1028 70 4
  57.0446 84 5
  60.0443 70 4
  61.0269 82 5
  65.0593 84 5
  71.0854 66 4
  72.0213 42 2
  76.0311 36 2
  81.0569 70 4
  84.0421 422 27
  84.0941 50 3
  85.0389 90 5
  86.044 80 5
  86.0847 64 4
  88.0147 78 5
  92.9815 48 3
  98.0597 108 6
  102.0518 60 3
  103.0291 36 2
  103.0427 40 2
  118.0874 50 3
  126.0544 1918 123
  129.0988 54 3
  132.1007 44 2
  134.0195 90 5
  137.9829 52 3
  138.0554 640 41
  139.0595 100 6
  141.0619 44 2
  142.0255 48 3
  143.0553 42 2
  144.0657 516 33
  145.9966 36 2
  150.0647 36 2
  152.0418 56 3
  155.095 64 4
  157.0124 48 3
  160.0009 66 4
  160.1221 42 2
  168.0652 3520 226
  169.0689 240 15
  170.016 142 9
  170.0665 60 3
  171.013 66 4
  177.978 38 2
  178.0841 98 6
  178.9857 36 2
  182.0026 64 4
  186.0756 7634 490
  187.0682 128 8
  187.079 538 34
  188.0794 92 5
  191.9937 48 3
  197.0274 38 2
  204.0862 15542 999
  205.09 1130 72
  222.0978 1112 71
//