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MassBank Record: KNA00117

Adenosine; LC-ESI-ITFT; MS; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00117
RECORD_TITLE: Adenosine; 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
COMMENT: [Spectral] Adenosine (exact mass = 267.09675) and Glutathione (exact mass = 307.08381) 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$NAME: Adenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H13N5O4
CH$EXACT_MASS: 267.09675
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-61-7
CH$LINK: CHEBI 16335
CH$LINK: KEGG C00212
CH$LINK: KNAPSACK C00007444
CH$LINK: NIKKAJI J4.501B
CH$LINK: PUBCHEM 3512
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID1022558

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 5.471532 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 268.103882

PK$SPLASH: splash10-014i-0090000000-3d4fd8ea211eaed10531
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  136.058518 352368.843750 2
  136.061516 7027468.000000 43
  136.063015 110538.953125 1
  136.064214 98185.320313 1
  137.064689 243925.734375 1
  139.049773 132576.875000 1
  171.148702 842375.375000 5
  172.976690 135149.390625 1
  174.127584 390343.875000 2
  179.063200 89289.195313 1
  182.984796 279866.343750 2
  187.125577 87861.093750 1
  194.116962 1262065.625000 8
  199.179842 117478.601563 1
  222.112313 187244.343750 1
  224.127985 458316.625000 3
  242.561791 830229.250000 5
  243.063485 105404.171875 1
  245.076488 556444.625000 3
  266.835101 139510.281250 1
  267.686784 103960.101563 1
  267.874668 162215.187500 1
  267.964956 152777.421875 1
  268.027107 523114.531250 3
  268.054461 104316.664063 1
  268.063579 138510.953125 1
  268.066066 203805.421875 1
  268.073528 143602.765625 1
  268.076015 158910.718750 1
  268.079331 175891.281250 1
  268.081818 237902.984375 1
  268.084305 185717.421875 1
  268.086793 247478.078125 2
  268.088451 239877.000000 1
  268.090938 482564.218750 3
  268.092597 509701.062500 3
  268.096742 1742710.750000 11
  268.104205 164405216.000000 999
  268.110838 1851717.250000 11
  268.118301 586987.187500 4
  268.119960 240565.406250 1
  268.123277 174132.921875 1
  268.124936 270634.500000 2
  268.129911 217058.468750 1
  268.133229 226142.578125 1
  268.136546 106189.367188 1
  268.139863 138848.328125 1
  268.143181 194297.359375 1
  268.151474 92808.156250 1
  268.154792 116826.187500 1
  268.179676 550614.187500 3
  268.243562 132684.078125 1
  268.333206 192535.734375 1
  268.522603 126734.882813 1
  269.098667 222140.812500 1
  269.101169 232804.984375 1
  269.106172 20544074.000000 125
  269.110341 228341.031250 1
  269.112842 225866.031250 1
  269.381549 134018.265625 1
  270.102865 111479.351563 1
  270.106219 455922.531250 3
  270.108735 199547.359375 1
  308.081629 174373.328125 1
  308.084693 143966.437500 1
  308.090822 17092712.000000 104
  308.095929 203122.031250 1
  308.100015 169111.343750 1
  309.093254 1520004.250000 9
  310.086146 419402.343750 3
  391.282894 674836.125000 4
  392.284786 95260.570313 1
  484.113777 207233.296875 1
  575.185491 207208.812500 1
  615.172382 219026.609375 1
  658.379757 491153.125000 3
  659.382842 136810.109375 1
//

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