ACCESSION: MSBNK-NAIST-KNA00157
RECORD_TITLE: Adenine; 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$NAME: Adenine
CH$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 5.465337 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//