ACCESSION: MSBNK-MetaboLights-ML002301
RECORD_TITLE: 9-ribosyl-trans-zeatin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 23

CH$NAME: 9-ribosyl-trans-zeatin
CH$NAME: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbut-2-enyl)amino]purin-9-yl]oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁N₅O₅
CH$EXACT_MASS: 351.1543
CH$SMILES: C/C(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO
CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
CH$LINK: CHEBI 71693
CH$LINK: PUBCHEM CID:161606
CH$LINK: INCHIKEY GOSWTRUMMSCNCW-SDBHATRESA-N
CH$LINK: CHEMSPIDER 4945213
CH$LINK: COMPTOX DTXSID00891556

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 352.1611
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1615
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0079-0960000000-f6c46ce775efd5629fb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0149 CN5+ 1 82.0148 0.96
  87.1241 H15N4O+ 1 87.124 0.72
  119.0361 C7H5NO+ 1 119.0366 -3.99
  136.0619 C5H6N5+ 1 136.0618 1.02
  137.0652 H7N7O2+ 1 137.0656 -2.36
  148.0618 C6H6N5+ 1 148.0618 -0.08
  182.0213 C8H6O5+ 1 182.021 1.9
  182.0534 C4H10N2O6+ 1 182.0533 0.56
  185.0821 C10H9N4+ 1 185.0822 -0.5
  202.1089 C10H12N5+ 1 202.1087 0.98
  220.1195 C10H14N5O+ 1 220.1193 0.74
  221.1232 C5H15N7O3+ 1 221.1231 0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  82.0149 178493.6 6
  87.1241 310437 10
  119.0361 236556.5 8
  136.0619 28397070 999
  137.0652 356854 12
  148.0618 2699838.5 94
  182.0213 153399.7 5
  182.0534 418473.4 14
  185.0821 955351.2 33
  202.1089 4053826 142
  220.1195 20877600 734
  221.1232 713852.2 25
//