MassBank Record: PR100743



 5'-S-Methylthioadenosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100743
RECORD_TITLE: 5'-S-Methylthioadenosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2012.10.22)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 5'-Deoxy-5'-Methylthioadenosine CH$NAME: MTA CH$NAME: Vitamin L2 CH$NAME: Thiomethyladenosine CH$NAME: 5'-S-Methylthioadenosine CH$COMPOUND_CLASS: Nucleoside CH$FORMULA: C11H15N5O3S CH$EXACT_MASS: 297.08956 CH$SMILES: CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 CH$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$LINK: CAS 2457-80-9 CH$LINK: CHEMSPIDER 388321 CH$LINK: KAPPAVIEW KPC00223 CH$LINK: KEGG C00170 CH$LINK: PUBCHEM CID:439176 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 296.08176 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0910000000-56784be58ef9065f21f6 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 107.0360 28.74 109 134.0463 264 999 296.0818 35.31 134 //