ACCESSION: MSBNK-NAIST-KNA00443
RECORD_TITLE: Adenine; 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
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
CH$LINK: COMPTOX DTXSID6022557

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//