ACCESSION: MSBNK-NAIST-KNA00017
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, 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 4.713093 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//