MassBank Record: MSBNK-Keio_Univ-KO001601
ACCESSION: MSBNK-Keio_Univ-KO001601
RECORD_TITLE: 6-Phospho-D-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 P031
CH$NAME: 6-Phosphogluconate
CH$NAME: 6-Phospho-D-gluconate
CH$NAME: 6-Phospho-D-gluconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13O10P
CH$EXACT_MASS: 276.02463
CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
CH$LINK: CHEBI
16863
CH$LINK: KEGG
C00345
CH$LINK: PUBCHEM
SID:3638
CH$LINK: INCHIKEY
BIRSGZKFKXLSJQ-SQOUGZDYSA-N
CH$LINK: COMPTOX
DTXSID00872623
AC$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$FOCUSED_ION: PRECURSOR_M/Z 275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004j-9260000000-20df41bde9cbb406f532
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
59.100 11851497.0 308
62.900 44554.5 1
71.400 34653.5 1
72.900 59406.0 2
74.800 84158.5 2
77.000 9158425.0 238
78.800 3430696.5 89
85.400 158416.0 4
87.300 84158.5 2
89.000 79208.0 2
91.500 34653.5 1
92.700 485149.0 13
95.400 2702973.0 70
97.200 38485187.0 999
99.000 905941.5 24
100.200 69307.0 2
102.900 24752.5 1
111.200 1128714.0 29
113.100 361386.5 9
115.300 123762.5 3
117.100 123762.5 3
119.000 29703.0 1
120.900 39604.0 1
125.400 29703.0 1
129.000 1861388.0 48
130.800 183168.5 5
136.900 6029709.0 157
139.100 143564.5 4
141.000 316832.0 8
141.600 14851.5 1
142.400 24752.5 1
143.000 69307.0 2
147.100 84158.5 2
151.200 34653.5 1
153.300 69307.0 2
154.900 133663.5 3
157.300 59406.0 2
159.200 519802.5 13
165.300 252475.5 7
166.900 29703.0 1
169.300 143564.5 4
171.200 94059.5 2
173.100 99010.0 3
173.700 29703.0 1
177.300 6351491.5 165
179.000 34653.5 1
181.200 99010.0 3
183.300 54455.5 1
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195.300 495050.0 13
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203.200 34653.5 1
210.900 14851.5 1
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214.000 29703.0 1
215.200 450495.5 12
221.000 14851.5 1
229.000 1910893.0 50
238.900 554456.0 14
242.200 59406.0 2
257.200 7326740.0 190
273.600 14851.5 1
275.300 36623799.0 951
//