ACCESSION: MSBNK-NAIST-KNA00808
RECORD_TITLE: cis-Aconitic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: cis-Aconitate
CH$NAME: cis-Aconitic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H6O6
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
CH$LINK: CAS
585-84-2
CH$LINK: CHEBI
32805
CH$LINK: KEGG
C00417
CH$LINK: KNAPSACK
C00001177
CH$LINK: NIKKAJI
J37.488A
CH$LINK: PUBCHEM 3707
CH$LINK: INCHIKEY
GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: COMPTOX
DTXSID30883449
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.905033 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 173.008957
PK$SPLASH: splash10-00di-0912000000-0804f2ddfb362e613804
PK$NUM_PEAK: 530
PK$PEAK: m/z int. rel.int.
100.586006 691.696594 1
101.478543 906.973755 1
102.748622 690.220276 1
103.266709 795.580200 1
104.887711 788.550659 1
105.450922 768.873535 1
105.522154 743.878784 1
106.017032 960.132690 1
106.943493 858.973633 1
108.500427 721.664063 1
111.006678 1972.605835 2
111.007562 1653.370972 1
111.008667 50048.828125 44
111.010656 1735.812134 2
112.012000 1928.977905 2
112.338821 850.199707 1
112.956383 1309.682983 1
112.985421 16352.583984 14
112.986555 1262.258423 1
114.393891 724.871216 1
114.951389 9333.135742 8
115.951667 897.851440 1
118.764626 710.790894 1
119.422442 889.407715 1
121.744374 946.437500 1
122.932619 849.617188 1
128.993767 2665.809570 2
129.008439 1093.420776 1
129.009269 835.625610 1
129.010100 742.024780 1
129.012315 3320.570313 3
129.013422 1775.834839 2
129.014253 2705.703613 2
129.015360 4113.349121 4
129.016744 10787.403320 10
129.017852 5788.134277 5
129.019236 442308.125000 391
129.021728 13339.176758 12
129.023112 2752.805176 2
129.024220 3769.004395 3
129.026712 2554.750488 2
129.044712 2174.435547 2
129.095965 1323.705078 1
130.020110 1185.762085 1
130.022351 13542.401367 12
132.843909 807.966797 1
133.402815 839.285767 1
134.047025 1114.505127 1
135.971050 1078.397339 1
136.971952 2277.978516 2
136.976495 761.158813 1
139.006578 4270.209473 4
140.964111 3739.160645 3
141.876012 1193.145752 1
143.019498 1014.304077 1
143.801790 793.195190 1
145.008266 1774.661011 2
146.244355 890.162598 1
148.924301 883.567261 1
148.952117 2852.336426 3
151.000778 12749.545898 11
151.540692 887.881348 1
152.470834 820.146606 1
153.676283 815.729370 1
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154.943444 1081.013672 1
154.998116 8410.081055 7
155.758130 884.085938 1
156.834619 816.441528 1
156.894379 1008.489868 1
156.959003 5372.434570 5
157.159816 820.265625 1
158.121965 816.299927 1
158.925159 1161.653931 1
159.893276 1213.802612 1
160.324644 929.724609 1
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166.586260 763.636230 1
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172.994365 2245.504883 2
172.998234 6033.646484 5
173.001673 7879.589844 7
173.002963 5974.331543 5
173.005112 27378.011719 24
173.008982 1130304.750000 999
173.012851 28440.179688 25
173.015001 5943.008789 5
173.016291 8956.355469 8
173.019301 5845.431641 5
173.020161 5565.319824 5
173.024030 2835.650879 3
173.025750 2059.802246 2
173.031341 1717.041870 2
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173.127705 2372.275391 2
174.008162 1461.692993 1
174.009897 1168.043701 1
174.012065 63267.847656 56
174.015969 1173.713501 1
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175.012962 5821.200195 5
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206.168425 763.198608 1
206.960976 2693.607910 2
208.467694 857.140259 1
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208.956471 19176.978516 17
209.955862 1196.149902 1
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211.333429 772.782837 1
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224.984926 10852.849609 10
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318.973332 1474.034180 1
324.875712 1131.435059 1
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326.889665 945.734375 1
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//
