MassBank Record: KNA00157



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

ACCESSION: KNA00157
RECORD_TITLE: Adenine; 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$NAME: Adenine CH$NAME: 6-Aminopurine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H5N5 CH$EXACT_MASS: 135.05450 CH$SMILES: C1=NC2=C(N1)C(=NC=N2)N CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) CH$LINK: CAS 73-24-5 CH$LINK: CHEBI 16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D CH$LINK: PUBCHEM 3447 CH$LINK: INCHIKEY GFFGJBXGBJISGV-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 5.465337 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 136.061356
PK$SPLASH: splash10-000i-0900000000-c1766360e5f779d277ab PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 109.050551 80969.367188 1 119.035071 1816227.125000 16 135.601925 98863.882813 1 135.906663 123250.726563 1 135.978516 194381.687500 2 136.009969 139532.906250 1 136.033641 342092.562500 3 136.034840 65251.406250 1 136.037237 63900.382813 1 136.041733 62981.968750 1 136.044430 72584.296875 1 136.045929 78313.101563 1 136.047727 170063.656250 1 136.048926 85928.218750 1 136.050125 120549.250000 1 136.051324 94755.007813 1 136.053722 412979.375000 4 136.054921 229061.015625 2 136.056720 713628.812500 6 136.058818 887508.250000 8 136.059717 398851.468750 3 136.061216 114425608.000000 999 136.063315 872632.187500 8 136.064214 950670.875000 8 136.066612 797898.312500 7 136.067812 345916.531250 3 136.069311 418920.156250 4 136.070810 87032.203125 1 136.071409 88363.289063 1 136.072009 93695.070313 1 136.073208 108949.906250 1 136.074407 134742.078125 1 136.075307 135282.671875 1 136.076206 66379.125000 1 136.078005 77535.976563 1 136.079205 58127.714844 1 136.080404 57614.050781 1 136.082203 76369.281250 1 136.085202 67596.078125 1 136.087600 72199.500000 1 136.089100 362511.187500 3 136.095397 59345.992188 1 136.113092 151368.671875 1 136.144292 199304.031250 2 136.216333 143909.203125 1 136.522844 97421.976563 1 137.045293 2565010.750000 22 137.058627 1422252.875000 12 137.064083 5325909.000000 46 149.022904 69725.125000 1 151.060602 77349.765625 1 152.056195 868399.250000 8 158.002177 68833.039063 1 160.060954 59206.554688 1 171.148702 628279.312500 5 174.127150 360040.593750 3 182.984796 61360.578125 1 187.125093 57277.019531 1 194.116962 115670.968750 1 224.127351 178070.281250 2 272.100220 1409022.000000 12 287.108887 71856.718750 1 306.201714 166974.031250 1 391.282894 431907.312500 4 392.284786 72593.398438 1 526.336676 770288.687500 7 527.339390 139172.828125 1 //