ACCESSION: MSBNK-NAIST-KNA00550
RECORD_TITLE: Citric acid; LC-ESI-ITFT; MS; NEG
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$NAME: Citrate
CH$NAME: Citric acid
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid
CH$NAME: 2-Hydroxytricarballylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS
77-92-9
CH$LINK: CHEBI
30769
CH$LINK: KEGG
C00158
CH$LINK: KNAPSACK
C00007619
CH$LINK: NIKKAJI
J2.824J
CH$LINK: PUBCHEM 3458
CH$LINK: INCHIKEY
KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020332
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.116215 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 191.019424
PK$SPLASH: splash10-0006-0911200000-af80d22f720facc4813a
PK$NUM_PEAK: 568
PK$PEAK: m/z int. rel.int.
103.040071 1947.063477 1
103.383386 958.946777 1
103.916293 852.213379 1
103.920296 7774.704102 5
104.928110 9001.982422 5
105.935822 1095.061035 1
108.020314 11205.073242 7
110.988340 1101.159058 1
111.004027 1036.409180 1
111.005131 2257.857178 1
111.007120 9388.833984 6
111.008888 198177.046875 120
111.010656 9976.506836 6
111.012203 1975.189453 1
111.013970 1008.824463 1
111.867229 840.124878 1
112.012000 7256.008789 4
112.985421 1361.408203 1
113.012881 857.531982 1
113.778734 863.430542 1
114.951622 9268.550781 6
118.278774 840.753052 1
122.012310 824.274902 1
124.134687 824.464722 1
126.030708 2321.205811 1
126.248849 937.555054 1
127.548437 823.405640 1
127.956556 885.905884 1
129.019236 20536.507813 12
129.021174 2210.829346 1
130.698078 943.685913 1
136.010300 829.526978 1
137.945675 852.011719 1
138.951479 870.365234 1
138.979953 2525.567139 2
139.006887 1566.559448 1
139.891704 1068.155151 1
140.966957 3456.808105 2
141.695474 871.619141 1
142.890974 1055.283203 1
142.943589 1333.042480 1
142.959735 1019.635864 1
142.965871 2816.095215 2
143.951448 4799.513672 3
144.959122 7580.667480 5
144.996060 1356.946289 1
145.008266 1427.232422 1
145.525620 892.603760 1
145.890482 1902.825195 1
145.966751 3691.524902 2
147.029711 4122.591797 3
148.952461 3023.624512 2
151.026022 17636.416016 11
154.037925 872.540771 1
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154.998116 8973.681641 5
155.951123 3364.714355 2
156.894750 3324.820801 2
156.959003 14813.716797 9
158.892611 2232.295654 1
158.938408 5442.140625 3
159.893658 5459.840820 3
160.892241 5639.898926 3
161.893591 4536.980957 3
161.961719 8355.652344 5
161.965224 1122.759155 1
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162.971513 937.360107 1
162.987630 2327.762207 1
164.589943 888.712769 1
164.895156 4254.865723 3
164.950777 962.666626 1
164.966788 5681.206543 3
165.204428 832.170410 1
166.946346 13466.998047 8
166.974470 1076.785522 1
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167.946018 978.270264 1
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170.003475 905.967651 1
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177.039946 3803.897949 2
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184.420721 1618.223022 1
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185.686300 840.718140 1
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188.675288 872.941528 1
188.998373 904.353882 1
189.956794 2552.332764 2
190.881660 3615.500977 2
190.941963 852.971558 1
190.944954 1271.140015 1
190.973371 8615.673828 5
190.983344 1724.665283 1
190.984840 2014.112305 1
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190.994315 1343.947510 1
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191.009775 3825.400391 2
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191.015261 54311.027344 33
191.019252 1644615.375000 999
191.023242 63525.148438 39
191.027233 16980.773438 10
191.029228 1885.272949 1
191.031223 5782.005371 4
191.032720 2948.710449 2
191.038207 2987.005615 2
191.041200 1994.695068 1
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191.065149 8119.669922 5
191.157491 3591.988281 2
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192.018741 2154.845947 1
192.022763 73986.390625 45
192.026282 2944.973633 2
192.961258 852.334717 1
193.023055 11281.398438 7
194.026589 1323.184570 1
195.046203 885.630859 1
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196.993674 1392.593628 1
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199.000686 2064.000977 1
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200.936243 884.324951 1
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//
