ACCESSION: MSBNK-RIKEN_ReSpect-PT103360
RECORD_TITLE: Formycinylhomocysteine, S-Adenosylhomocysteine, AdoHcy, S-(5'-Deoxyadenosine-5')-L-homocysteine, (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid, S-Adenosyl-L-homocysteine, 5'-Deoxy-S-adenosyl-L-homocysteine; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Formycinylhomocysteine
CH$NAME: S-Adenosylhomocysteine
CH$NAME: AdoHcy
CH$NAME: S-(5'-Deoxyadenosine-5')-L-homocysteine
CH$NAME: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CH$NAME: S-Adenosyl-L-homocysteine
CH$NAME: 5'-Deoxy-S-adenosyl-L-homocysteine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C₁₄H₂₀N₆O₅S
CH$EXACT_MASS: 384.416
CH$SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O
CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)
CH$LINK: CAS 979-92-0
CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 385.12938

PK$SPLASH: splash10-000i-2901000000-6c40a4a43a8c3e142ece
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  88.0226 1401.0 511
  134.0285 1814.0 662
  136.0631 2738.0 999
  250.0764 337.6 123
  385.1294 550.2 201
//