MassBank Record: MSBNK-Keio_Univ-KO000864
ACCESSION: MSBNK-Keio_Univ-KO000864
RECORD_TITLE: Gluconic 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 G031
CH$NAME: Gluconate
CH$NAME: D-gluco-Hexonic acid
CH$NAME: D-Gluconic acid
CH$NAME: D-Gluconate
CH$NAME: Gluconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O7
CH$EXACT_MASS: 196.05830
CH$SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
CH$LINK: CAS
526-95-4
CH$LINK: CHEBI
4157
CH$LINK: KEGG
C00257
CH$LINK: NIKKAJI
J3.286G
CH$LINK: PUBCHEM
SID:3556
CH$LINK: INCHIKEY
RGHNJXZEOKUKBD-SQOUGZDYSA-N
CH$LINK: COMPTOX
DTXSID8027169
AC$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$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002b-5900000000-cf9b480ac397acfebc71
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
36.700 9901.0 1
44.600 24752.5 2
57.300 262376.5 18
59.100 584159.0 39
69.200 64356.5 4
70.900 277228.0 19
73.300 118812.0 8
74.900 9688128.5 648
82.900 59406.0 4
85.200 1693071.0 113
87.000 2623765.0 176
89.200 1445546.0 97
96.800 123762.5 8
99.000 5683174.0 380
100.800 405941.0 27
111.300 797030.5 53
112.800 79208.0 5
114.600 14851.5 1
117.100 84158.5 6
119.100 173267.5 12
129.000 14683183.0 983
130.500 34653.5 2
130.900 59406.0 4
133.200 321782.5 22
134.800 262376.5 18
140.600 227723.0 15
148.900 133663.5 9
151.300 148515.0 10
159.300 702971.0 47
177.400 1009902.0 68
195.300 14925757.5 999
//