ACCESSION: MSBNK-NAIST-KNA00420
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: Isocitrate
CH$NAME: Isocitric acid
CH$NAME: 1-Hydroxytricarballylic acid
CH$NAME: 1-Hydroxypropane-1,2,3-tricarboxylic acid
CH$NAME: DL-Isocitric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
CH$LINK: CAS
320-77-4
CH$LINK: CHEBI
30887
CH$LINK: KEGG
C00311
CH$LINK: KNAPSACK
C00001188
CH$LINK: NIKKAJI
J95.796H
CH$LINK: PUBCHEM 3605
CH$LINK: INCHIKEY
ODBLHEXUDAPZAU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60861871
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.835305 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 175.023941
PK$SPLASH: splash10-00fu-0940000000-87906546b4e9262f0015
PK$NUM_PEAK: 565
PK$PEAK: m/z int. rel.int.
100.112037 83864.359375 23
101.023355 51297.917969 14
101.059613 1862.004517 1
101.096083 62382.515625 17
101.115477 1902.335571 1
102.033943 7572.748535 2
102.091396 26517.136719 7
103.075187 10896.106445 3
106.023038 2004.590942 1
107.067275 1934.856323 1
107.068531 1889.015747 1
107.070205 189584.687500 52
108.080734 2816.039063 1
113.059480 6208.058594 2
114.073296 2337.604492 1
114.127856 2200.818115 1
115.112240 2649.003174 1
116.052719 2136.101563 1
118.086052 5594.267090 2
118.087022 2488.405029 1
118.942645 6342.419922 2
121.049220 2996.577881 1
121.064566 4655.642090 1
123.055343 40746.835938 11
123.080357 5082.913086 1
124.039183 3552.563477 1
124.096870 21975.605469 6
125.986214 4827.137207 1
126.950350 1852.648315 1
127.111528 3247.506104 1
128.070565 4636.537109 1
128.107257 22843.449219 6
129.018350 225115.859375 62
129.020564 3718.663574 1
129.052403 75340.062500 21
129.127480 46332.824219 13
130.021769 3529.948975 1
130.122362 1939.337524 1
132.066053 2429.827881 1
132.066913 1975.601196 1
132.102468 2400.216309 1
133.067897 2028.483276 1
133.079496 28919.009766 8
134.081185 5565.761230 2
134.082358 1975.393188 1
134.986925 3250.173828 1
135.044710 2509.650391 1
136.021654 10426.116211 3
136.061816 67801.039063 19
136.507780 28660.544922 8
136.953217 4190.510254 1
137.018327 4036.797852 1
137.040141 2223.980225 1
137.041353 2445.199951 1
137.043475 9223.442383 3
137.045899 868095.562500 238
137.048323 11938.594727 3
137.050748 3147.953613 1
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137.127755 2016.529419 1
137.132609 180349.953125 49
137.135035 2418.011230 1
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138.136019 5178.146484 1
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142.123164 2073.077881 1
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143.070690 1895.417847 1
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157.016450 8585.912109 2
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157.047672 3787.060059 1
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//
