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MassBank Record: KO000904

Glucosaminic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000904
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$NAME: 2-Amino-2-deoxy-D-gluconate
CH$NAME: D-Glucosaminic acid
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 194
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dl-9400000000-c0bdb2f22cdd1a8a8a10
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.300 143564.5 152
  70.000 29703.0 31
  74.200 945545.5 999
  85.900 361386.5 382
  88.700 24752.5 26
  89.400 84158.5 89
  96.500 44554.5 47
  98.100 316832.0 335
  100.800 44554.5 47
  127.900 168317.0 178
  140.100 34653.5 37
  149.400 19802.0 21
  157.800 79208.0 84
  194.500 559406.5 591
//

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