MassBank Record: RP014503



 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) \n

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: 221.0899 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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 //