MassBank Record: RP014501



 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) \n

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: 221.0899 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.601 min AC$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 //