MassBank Record: MSBNK-Keio_Univ-KO003007
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
//
system version 2.2.6-SNAPSHOT