ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000144
RECORD_TITLE: Adenosine; LC-ESI-ITFT; MS2; CE 70.0 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 70.0eV
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$CHROMATOGRAPHY: RETENTION_TIME 93.6412 s
AC$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$SPLASH: splash10-000i-0940000000-a9e90a868ea4f0f6fdb3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  78.503319 1172.272217 4
  78.617569 1061.225098 3
  79.351158 1092.155518 4
  81.383873 1380.918091 5
  87.872307 1041.417847 3
  88.130119 1177.787598 4
  88.229218 1138.982056 4
  93.804955 1139.412109 4
  95.587852 1245.558716 4
  100.254257 1107.330933 4
  100.342926 1121.786743 4
  108.158028 1140.220947 4
  112.32618 1066.002197 3
  135.887421 1200.544312 4
  135.992493 2022.306763 7
  136.038788 1320.105835 4
  136.061356 305662.5 999
  136.076797 1969.240845 6
  136.083405 2154.583496 7
  140.0466 1207.437134 4
  179.409378 1304.493408 4
  179.904388 1295.932739 4
  188.396851 1232.50293 4
  214.535934 1160.786987 4
  219.079865 17817.638672 58
  220.565872 1356.474609 4
  237.090454 141373.65625 462
  252.15506 1320.529785 4
//