MassBank Record: KNA00017



 Cytosine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00017
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.713093 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 112.050461
PK$SPLASH: splash10-03k9-0970000000-ebfd66886f4857868936 PK$NUM_PEAK: 106 PK$PEAK: m/z int. rel.int. 104.070460 1721145.500000 14 106.049850 1017632.062500 8 111.707055 107347.359375 1 111.926817 64709.101563 1 111.934869 156584.187500 1 111.988574 210475.062500 2 111.991260 65828.250000 1 112.011858 164665.750000 1 112.027310 73658.429688 1 112.029997 851624.562500 7 112.032237 74558.078125 1 112.035373 72993.132813 1 112.036717 82523.898438 1 112.038509 88533.437500 1 112.039181 91544.562500 1 112.040077 66758.859375 1 112.040749 111393.429688 1 112.042541 118142.242188 1 112.043437 83186.226563 1 112.044333 211466.781250 2 112.044781 262985.937500 2 112.045677 238391.687500 2 112.046573 915282.187500 7 112.048365 1425383.875000 11 112.049038 1150139.625000 9 112.050382 124267096.000000 999 112.052398 1687503.750000 14 112.054190 879468.687500 7 112.055759 294293.406250 2 112.056207 228125.750000 2 112.056879 168954.218750 1 112.057551 64565.273438 1 112.057999 124720.609375 1 112.059792 120157.812500 1 112.060688 99895.671875 1 112.061584 116519.367188 1 112.062257 87973.515625 1 112.062929 62542.898438 1 112.063825 72443.109375 1 112.064721 68153.601563 1 112.065842 72810.679688 1 112.068307 73388.976563 1 112.070996 834500.000000 7 112.072789 78319.351563 1 112.073909 69113.976563 1 112.088926 163188.375000 1 112.112465 229478.468750 2 112.166298 164666.906250 1 112.174376 83906.585938 1 112.395294 103651.328125 1 113.047219 690099.312500 6 113.053577 4741053.000000 38 113.055393 69860.257813 1 114.054198 65006.773438 1 171.148702 76714.617188 1 200.150257 143941.406250 1 201.098152 524414.937500 4 215.070166 1021301.750000 8 215.114259 1189621.000000 10 222.129822 90266.500000 1 222.769030 89989.726563 1 222.919833 136475.375000 1 222.985228 103270.335938 1 223.036181 531416.500000 4 223.066384 108251.578125 1 223.071418 79353.601563 1 223.074565 64356.210938 1 223.076453 167480.031250 1 223.078341 156337.875000 1 223.080229 154761.406250 1 223.082746 554914.625000 4 223.087781 924227.187500 7 223.089669 756147.687500 6 223.093445 106313728.000000 855 223.099110 1137417.000000 9 223.102257 221916.218750 2 223.103516 546241.562500 4 223.108552 205970.656250 2 223.109811 145294.125000 1 223.112329 124282.281250 1 223.114846 89719.476563 1 223.119882 87515.367188 1 223.124919 78904.687500 1 223.151991 504975.406250 4 223.201741 94920.765625 1 223.267891 140066.125000 1 223.419201 97556.320313 1 224.063987 84513.710938 1 224.091230 1549673.000000 12 224.096299 8257966.500000 66 224.101369 77075.351563 1 225.097638 195326.281250 2 231.063854 530915.062500 4 237.064866 831396.187500 7 245.075039 98126.539063 1 247.059580 62936.648438 1 253.059614 267188.468750 2 282.191636 184263.875000 1 334.136197 1140961.875000 9 391.282894 207710.375000 2 459.150438 62376.609375 1 502.325187 354129.906250 3 503.328287 109501.648438 1 584.163963 128010.507813 1 600.158197 74460.203125 1 1320.477511 126862.539063 1 //