MassBank Record: RP014502



 N-Acetyl-D-Mannosamine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //