ACCESSION: MSBNK-RIKEN_ReSpect-PS033606
RECORD_TITLE: Formycinylhomocysteine, S-Adenosylhomocysteine, AdoHcy, S-(5'-Deoxyadenosine-5')-L-homocysteine, S-Adenosyl-L-homocysteine, 5'-Deoxy-S-adenosyl-L-homocysteine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A9384.
COMMENT: PRIMe compound in-house ID 336
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Formycinylhomocysteine
CH$NAME: S-Adenosylhomocysteine
CH$NAME: AdoHcy
CH$NAME: S-(5'-Deoxyadenosine-5')-L-homocysteine
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$LINK: KEGG C00021
CH$LINK: PUBCHEM CID:439155
CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 385.39

PK$SPLASH: splash10-000i-5900000000-31571116ea0726c093f3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  87.0 20482.0 240
  88.0 85262.0 999
  131.0 4247.0 50
  132.0 3759.0 44
  133.0 25146.0 295
  134.0 52533.0 616
  135.0 33938.0 398
  136.0 60334.0 707
//