MassBank Record: MSBNK-Keio_Univ-KO003006
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT