ACCESSION: MSBNK-Keio_Univ-KO003483
RECORD_TITLE: Mannosamine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M081

CH$NAME: Mannosamine
CH$NAME: D-Mannosamine
CH$NAME: 2-Amino-2-deoxy-D-mannose
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃NO₅
CH$EXACT_MASS: 179.07937
CH$SMILES: OCC(O1)C(O)C(O)C(N)C(O)1
CH$IUPAC: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1
CH$LINK: CAS 14307-02-9
CH$LINK: CHEBI 27503
CH$LINK: KEGG C03570
CH$LINK: NIKKAJI J133.219H
CH$LINK: PUBCHEM SID:6362
CH$LINK: INCHIKEY MSWZFWKMSRAUBD-CBPJZXOFSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ly9-9700000000-4456d5608f5e2121dc3c
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  36.000 698020.5 134
  44.900 772278.0 149
  46.200 1638615.5 315
  54.200 113861.5 22
  55.200 410891.5 79
  57.100 673268.0 130
  59.000 282178.5 54
  59.800 84158.5 16
  61.200 34653.5 7
  62.900 94059.5 18
  66.800 9901.0 2
  68.200 24752.5 5
  68.900 44554.5 9
  71.100 49505.0 10
  72.100 905941.5 174
  73.300 138614.0 27
  73.600 34653.5 7
  80.000 39604.0 8
  82.900 500000.5 96
  84.200 698020.5 134
  85.200 277228.0 53
  86.300 44554.5 9
  86.800 217822.0 42
  89.100 5193074.5 999
  90.200 331683.5 64
  91.100 123762.5 24
  95.800 44554.5 9
  96.100 64356.5 12
  97.200 99010.0 19
  98.000 193069.5 37
  99.000 74257.5 14
  101.200 3237627.0 623
  101.900 49505.0 10
  102.900 84158.5 16
  106.800 3465350.0 667
  108.700 29703.0 6
  109.300 79208.0 15
  112.200 128713.0 25
  113.000 108911.0 21
  114.200 138614.0 27
  116.200 29703.0 6
  117.200 89109.0 17
  117.900 103960.5 20
  120.200 84158.5 16
  126.200 232673.5 45
  126.600 99010.0 19
  129.700 24752.5 5
  130.800 54455.5 10
  133.400 29703.0 6
  135.100 34653.5 7
  144.100 202970.5 39
  145.300 257426.0 50
  148.000 64356.5 12
  162.300 1267328.0 244
  163.400 2004952.5 386
  180.400 237624.0 46
//