MassBank Record: KNA00443



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

ACCESSION: KNA00443
RECORD_TITLE: Adenine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 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
COMMENT: [Spectral] Adenine (exact mass = 135.0545) and AMP (exact mass = 347.06308) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

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 5.504843 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 136.061661
PK$SPLASH: splash10-000i-0900000000-68585e8dac03a15d5210 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 119.035317 1609521.000000 14 135.602522 107950.914063 1 135.909955 129531.195313 1 135.978815 173843.031250 1 136.011167 147070.328125 1 136.033941 452387.625000 4 136.041733 83773.296875 1 136.042632 83479.031250 1 136.045329 74286.304688 1 136.046528 146730.531250 1 136.047727 244147.250000 2 136.049526 66769.757813 1 136.051324 241972.390625 2 136.053123 155909.671875 1 136.054022 353420.156250 3 136.056420 677630.812500 6 136.059118 1653063.500000 14 136.061816 117289976.000000 999 136.063914 1497484.625000 13 136.064514 1493603.750000 13 136.066912 828968.562500 7 136.069011 226046.890625 2 136.069910 253557.234375 2 136.071709 223459.937500 2 136.073508 113836.406250 1 136.075307 267616.812500 2 136.076506 155295.281250 1 136.077705 101275.437500 1 136.078605 62852.714844 1 136.079504 79379.140625 1 136.081303 99511.132813 1 136.083702 64035.582031 1 136.089100 464284.187500 4 136.112193 126152.703125 1 136.144592 200534.296875 2 136.213631 142022.984375 1 136.523146 100225.250000 1 137.045293 387902.625000 3 137.058930 1578770.625000 13 137.061961 98313.617188 1 137.064386 5621116.000000 48 137.066811 62426.734375 1 137.067417 61232.656250 1 151.061304 170116.203125 1 158.002927 80270.703125 1 163.061068 174806.546875 1 171.149125 823102.375000 7 172.976690 84024.914063 1 174.127584 372562.750000 3 182.984796 92117.164063 1 187.126060 88032.429688 1 194.117473 1025981.250000 9 199.179842 58952.195313 1 224.127985 128357.117188 1 306.202726 180153.078125 2 348.060488 105358.390625 1 348.070300 10824765.000000 92 348.078886 87089.773438 1 348.081340 84116.265625 1 349.065961 60653.375000 1 349.073352 834009.125000 7 350.073323 69304.414063 1 391.282894 305913.125000 3 392.286254 61086.777344 1 483.123410 211224.171875 2 526.336676 467016.062500 4 527.339390 62634.550781 1 695.131889 457429.656250 4 696.136890 89376.203125 1 1042.196314 79336.976563 1 //