ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000608
RECORD_TITLE: Isopentenyl-Adenosine; LC-ESI-ITFT; MS2; CE 13.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, 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, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Isopentenyl-Adenosine
CH$COMPOUND_CLASS: Natural Product; Purine
CH$FORMULA: C₁₅H₂₁N₅O₄
CH$EXACT_MASS: 335.15935
CH$SMILES: CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
CH$LINK: PUBCHEM CID:24405
CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N
CH$LINK: COMPTOX DTXSID1057828

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 13.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
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 5.725 s

MS$FOCUSED_ION: PRECURSOR_M/Z 336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0291000000-5d247df3981e5a6e1e3b
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  91.805771 518.385803 4
  92.469185 540.029724 4
  92.980156 522.911926 4
  94.310966 558.883972 4
  96.050438 735.609863 5
  96.554909 517.363586 4
  97.01403 555.27533 4
  97.282234 560.041138 4
  99.377701 534.192261 4
  103.792763 535.93457 4
  104.454445 611.90332 4
  105.850609 509.477997 4
  107.616325 502.210052 4
  107.617447 571.486267 4
  107.736732 541.000916 4
  107.987808 635.725769 5
  108.133629 502.892334 4
  109.043556 569.001587 4
  109.590591 556.269775 4
  109.712166 1352.18811 10
  112.589233 586.567505 4
  113.33889 546.783875 4
  113.903175 575.391846 4
  114.539024 575.698242 4
  116.353096 634.003723 5
  116.448975 633.950439 5
  123.486977 572.168701 4
  123.608597 590.406982 4
  126.572479 501.54129 4
  130.966812 483.834869 3
  136.06134 12108.931641 87
  137.28743 523.302429 4
  137.343887 523.408325 4
  138.66008 487.023926 3
  139.631699 499.674622 4
  140.312515 581.656189 4
  141.477615 601.259094 4
  146.348267 604.875427 4
  147.427612 584.121338 4
  148.061462 2150.838623 15
  150.94838 604.782776 4
  152.448135 536.337646 4
  157.193863 617.433472 4
  157.948776 624.172913 4
  160.735153 681.611511 5
  161.871002 586.118896 4
  162.981812 542.124878 4
  168.866333 537.960144 4
  175.294617 621.023254 4
  182.6194 495.233307 4
  183.56543 560.008057 4
  185.265213 556.327881 4
  188.081284 1248.798584 9
  188.476105 497.77124 4
  192.190109 647.046326 5
  200.257141 560.229553 4
  204.081451 723.45874 5
  204.123978 139287.671875 999
  204.16571 1009.618713 7
  213.402267 550.65448 4
  224.865463 586.594116 4
  230.451614 617.951599 4
  231.774948 613.199036 4
  237.432007 607.211548 4
  237.688904 451.56012 3
  239.313126 513.379578 4
  240.346634 483.540558 3
  251.213486 547.556641 4
  254.368149 600.951233 4
  261.554962 494.270203 4
  265.014465 603.487061 4
  265.100006 661.725586 5
  289.330872 579.506409 4
  291.598358 1636.06543 12
  291.611145 1509.081177 11
  291.621368 639.903198 5
  291.629547 1097.832397 8
  291.638947 578.595032 4
  293.436188 563.683533 4
  297.028351 499.996033 4
  299.115295 7631.737305 55
  299.153137 724.444275 5
  302.737244 637.396606 5
  303.863617 548.404053 4
  310.768463 562.717468 4
  315.788116 591.004456 4
  321.008118 551.723572 4
  336.166046 17384.166016 125
  336.184998 2146.643311 15
  336.215546 627.612427 5
  336.257355 5282.050781 38
  336.36908 657.923157 5
  339.19632 596.013855 4
  343.553558 687.408813 5
  370.454132 719.794312 5
  376.763031 484.852142 3
  385.447968 515.162537 4
//