ACCESSION: MSBNK-Keio_Univ-KO003007
RECORD_TITLE: Glucosaminic acid; LC-ESI-QQ; MS2; CE:40 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 G061

CH$NAME: Glucosaminate
CH$NAME: D-Glucosaminate
CH$NAME: D-Glucosaminic acid
CH$NAME: 2-Amino-2-deoxy-D-gluconate
CH$NAME: Glucosaminic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃NO₆
CH$EXACT_MASS: 195.07429
CH$SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
CH$LINK: CAS 3646-68-2
CH$LINK: CHEBI 17784
CH$LINK: KEGG C03752
CH$LINK: NIKKAJI J205.566J
CH$LINK: PUBCHEM SID:6511
CH$LINK: INCHIKEY UFYKDFXCZBTLOO-TXICZTDVSA-N
CH$LINK: COMPTOX DTXSID60878848

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 196
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03ki-9200000000-f33101bc877d23402992
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.300 34653.5 250
  56.000 19802.0 143
  56.800 34653.5 250
  58.000 14851.5 107
  59.100 69307.0 500
  60.200 118812.0 856
  61.100 49505.0 357
  67.000 44554.5 321
  68.900 74257.5 535
  69.800 44554.5 321
  71.800 108911.0 785
  74.100 84158.5 607
  81.000 34653.5 250
  83.500 14851.5 107
  85.200 138614.0 999
  90.800 49505.0 357
  95.200 74257.5 535
  96.300 39604.0 285
  97.100 44554.5 321
  104.900 49505.0 357
  112.000 103960.5 749
  113.700 29703.0 214
  119.000 44554.5 321
  132.200 44554.5 321
//