MassBank Record: ML002001



 5'-S-methyl-5'-thioadenosine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML002001
RECORD_TITLE: 5'-S-methyl-5'-thioadenosine; 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 20

CH$NAME: 5'-S-methyl-5'-thioadenosine CH$NAME: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H15N5O3S CH$EXACT_MASS: 297.0896 CH$SMILES: CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 CH$LINK: CHEBI 17509 CH$LINK: KEGG C00170 CH$LINK: PUBCHEM CID:439176 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N CH$LINK: CHEMSPIDER 388321
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 8.3 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 298.0969 MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968 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$SPLASH: splash10-000i-0900000000-949c013f4e9edec10cb9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.0264 C3H7S+ 1 75.0263 1.36 94.0401 C4H4N3+ 1 94.04 1.03 97.0285 C5H5O2+ 1 97.0284 0.97 103.0214 C4H7OS+ 1 103.0212 1.82 115.039 C5H7O3+ 1 115.039 -0.09 119.0353 C5H3N4+ 1 119.0352 0.73 136.0619 C5H6N5+ 1 136.0618 1.24 145.032 C6H9O2S+ 1 145.0318 1.74 163.0426 C6H11O3S+ 1 163.0423 1.83 182.0504 C8H10N2OS+ 1 182.0508 -2.28 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 75.0264 444791.3 19 94.0401 31666.4 1 97.0285 312547 13 103.0214 104548.7 4 115.039 38487.6 1 119.0353 117079.1 5 136.0619 23310772 999 145.032 155022.8 6 163.0426 44291.2 1 182.0504 25388.1 1 //