MassBank Record: MSBNK-Keio_Univ-KO003005
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
//
system version 2.2.6-SNAPSHOT