ACCESSION: MSBNK-Keio_Univ-KO003005
RECORD_TITLE: Glucosaminic acid; 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 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 20 V

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

PK$SPLASH: splash10-01sj-1900000000-28669239ca197a2baa49
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.700 14851.5 16
  59.100 49505.0 52
  69.900 24752.5 26
  71.900 153465.5 162
  73.800 143564.5 152
  80.900 34653.5 37
  83.200 84158.5 89
  85.000 99010.0 105
  86.800 24752.5 26
  88.300 34653.5 37
  91.400 24752.5 26
  94.800 24752.5 26
  97.600 39604.0 42
  101.000 44554.5 47
  102.900 79208.0 84
  104.200 59406.0 63
  105.100 64356.5 68
  112.300 559406.5 591
  114.400 247525.0 262
  115.200 54455.5 58
  116.900 14851.5 16
  119.000 118812.0 126
  120.900 84158.5 89
  123.200 74257.5 78
  124.100 29703.0 31
  131.900 945545.5 999
  132.800 227723.0 241
  135.700 64356.5 68
  136.200 29703.0 31
  137.200 59406.0 63
  141.800 34653.5 37
  147.200 24752.5 26
  150.300 267327.0 282
  161.300 321782.5 340
  178.400 148515.0 157
  179.100 549505.5 581
  196.100 658416.5 696
//