ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000141
RECORD_TITLE: Adenosine; LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Adenosine
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.09676
CH$SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CH$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$LINK: PUBCHEM CID:60961
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID1022558

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35.0eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 91.4615 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 268.10404
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0910000000-83e1685b54e8f76906fd
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  76.889679 1272.058838 1
  84.847641 1185.714111 1
  85.061523 1164.834106 1
  88.243225 1236.053223 1
  89.129616 1216.543701 1
  107.67614 1196.962036 1
  117.362427 1141.381104 1
  135.837326 1970.979492 2
  135.876007 1705.220825 2
  135.888596 5803.058594 5
  135.901169 2412.754395 2
  135.944748 2102.443115 2
  135.953949 1284.867188 1
  135.992172 7659.350098 7
  136.004837 3296.445312 3
  136.029495 1421.702148 1
  136.038086 7320.69043 7
  136.046188 3953.541504 4
  136.061569 1122434.625 999
  136.081741 7027.99707 6
  136.092056 2526.531982 2
  136.096832 1487.221802 1
  136.130493 4095.885986 4
  136.235352 3134.866455 3
  143.49205 1004.169006 1
  154.127411 1334.08252 1
  157.130829 1202.632812 1
  180.83725 1149.796143 1
  182.431793 1148.528564 1
  201.225113 1304.0354 1
  213.835785 1172.329834 1
  219.080322 21386.669922 19
  226.534546 1213.631714 1
  237.090912 167800.875 149
//