ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000142
RECORD_TITLE: Adenosine; LC-ESI-ITFT; MS2; CE 45.0 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 45.0eV
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$CHROMATOGRAPHY: RETENTION_TIME 92.1733 s
AC$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$SPLASH: splash10-000i-0920000000-985897f3309c69d2acfb
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  71.922905 1168.92627 1
  86.384125 1086.932007 1
  88.572914 1198.690308 1
  91.148155 1037.16626 1
  95.603256 1174.916748 1
  105.883995 1280.624512 2
  121.095306 1218.95105 2
  127.85215 1310.811768 2
  128.547546 1216.928711 2
  135.713348 1369.120117 2
  135.887939 3427.430664 4
  135.92981 1381.973877 2
  135.944977 1788.466064 2
  135.992493 5190.715332 6
  136.002197 3235.018555 4
  136.037704 4143.075195 5
  136.044449 2459.861084 3
  136.061462 808143.8125 999
  136.075928 2569.08667 3
  136.085114 5399.498535 7
  136.129578 3077.448486 4
  136.235718 1980.895874 2
  136.65358 1199.851196 1
  148.380707 1309.12854 2
  173.249008 1297.152832 2
  178.870758 1225.314453 2
  193.455704 1229.872314 2
  219.080276 20152.074219 25
  220.575867 1263.865601 2
  237.090668 183238.328125 227
  265.827484 1109.604614 1
  274.342316 1462.66272 2
//