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MassBank Record: KO003006

Glucosaminic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003006
RECORD_TITLE: Glucosaminic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0230-9500000000-9f0915db4f681d4027ae
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  46.200 29703.0 89
  56.900 29703.0 89
  59.000 99010.0 298
  60.100 64356.5 194
  67.900 118812.0 358
  69.200 74257.5 224
  70.900 24752.5 75
  71.800 331683.5 999
  72.400 59406.0 179
  74.200 202970.5 611
  79.300 39604.0 119
  80.900 79208.0 239
  83.300 44554.5 134
  84.900 252475.5 760
  86.400 49505.0 149
  87.500 19802.0 60
  91.200 108911.0 328
  95.700 49505.0 149
  100.400 79208.0 239
  105.200 49505.0 149
  106.900 14851.5 45
  112.300 297030.0 895
  114.200 148515.0 447
  114.500 44554.5 134
  119.200 74257.5 224
  123.200 24752.5 75
  132.100 123762.5 373
  133.800 19802.0 60
  136.100 103960.5 313
  160.900 24752.5 75
  163.800 29703.0 89
//

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