ACCESSION: MSBNK-NAIST-KNA00431
RECORD_TITLE: Cytosine; 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$NAME: Cytosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H5N3O
CH$EXACT_MASS: 111.04326
CH$SMILES: NC(C=1)=NC(=O)NC1
CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
CH$LINK: CAS
71-30-7
CH$LINK: CHEBI
16040
CH$LINK: KEGG
C00380
CH$LINK: KNAPSACK
C00001498
CH$LINK: NIKKAJI
J9.343B
CH$LINK: PUBCHEM 3670
CH$LINK: INCHIKEY
OPTASPLRGRRNAP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4044456
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 4.586602 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 112.050308
PK$SPLASH: splash10-03di-0910000000-7cd7c6a6f6e7c02ed6f1
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
100.111848 155940.562500 3
102.012921 27875.156250 1
102.033553 262269.781250 5
111.707055 44334.429688 1
111.936659 56643.359375 1
111.988350 77224.898438 2
112.012305 61456.328125 1
112.029549 157462.046875 3
112.030445 32776.539063 1
112.032237 35411.757813 1
112.037165 30250.746094 1
112.038061 31997.337891 1
112.038957 53611.929688 1
112.039629 49640.796875 1
112.040301 58001.328125 1
112.041197 58192.875000 1
112.042541 81498.164063 2
112.043661 72066.890625 1
112.044781 150929.875000 3
112.046797 398127.531250 8
112.047693 115087.328125 2
112.048589 825243.625000 16
112.050382 50084928.000000 999
112.052174 748407.750000 15
112.053966 324181.625000 6
112.055535 153822.234375 3
112.056431 68263.062500 1
112.057327 87021.703125 2
112.057999 60557.406250 1
112.058672 58273.007813 1
112.059120 56415.390625 1
112.060016 50943.492188 1
112.060464 50015.195313 1
112.061360 75074.734375 1
112.062257 33976.273438 1
112.063153 33658.718750 1
112.064945 26348.761719 1
112.067186 27941.179688 1
112.068083 27722.421875 1
112.069427 29309.187500 1
112.070996 159910.265625 3
112.088253 64517.890625 1
112.112241 84628.375000 2
112.164054 59768.125000 1
112.174152 27327.623047 1
112.395294 46363.960938 1
113.046992 127380.117188 3
113.051533 28927.150391 1
113.053350 1664466.250000 33
114.053968 27430.019531 1
130.007488 139673.578125 3
134.031931 35512.070313 1
134.986629 112100.250000 2
137.132305 33196.664063 1
139.981695 56352.859375 1
141.958171 119251.210938 2
143.039341 41501.789063 1
149.022904 65007.984375 1
152.997300 26926.023438 1
155.142526 30889.013672 1
157.999551 32546.396484 1
158.002552 2526845.500000 50
158.005554 28404.748047 1
158.095628 35651.828125 1
158.960868 70607.757813 1
159.005926 33183.046875 1
163.132278 68388.125000 1
170.095866 34590.007813 1
171.149125 970682.187500 19
172.152025 25502.718750 1
174.127584 417454.812500 8
176.012896 82004.195313 2
179.063200 70250.062500 1
182.984796 167486.671875 3
186.955501 53430.656250 1
187.126060 162702.703125 3
190.978577 26787.224609 1
190.992536 38032.273438 1
199.028604 140286.734375 3
199.179842 84246.617188 2
223.063867 46994.382813 1
223.083375 49335.968750 1
223.088410 70163.195313 1
223.093445 8589337.000000 171
223.098481 92118.078125 2
223.102257 34313.445313 1
223.104146 39649.289063 1
224.089963 81626.539063 2
224.096299 505528.718750 10
245.075039 72461.406250 1
262.996783 68203.312500 1
282.191636 219037.406250 4
391.282894 525718.250000 10
392.286254 91604.585938 2
502.325187 191203.359375 4
503.328287 51123.320313 1
//
