ACCESSION: MSBNK-RIKEN-PR100076
RECORD_TITLE: S-Adenosyl-L-methionine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: S-(5'-Adenosyl)-L-methionine
CH$NAME: AdoMet
CH$NAME: SAM
CH$NAME: Active methionine
CH$NAME: S-Adenosyl-L-methionine
CH$COMPOUND_CLASS: Nucleoside
CH$FORMULA: C₁₅H₂₂N₆O₅S
CH$EXACT_MASS: 398.13724
CH$SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
CH$LINK: CAS 29908-03-0
CH$LINK: CHEMSPIDER 31982
CH$LINK: KEGG C00019
CH$LINK: KNAPSACK C00007347
CH$LINK: PUBCHEM CID:34755
CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N
CH$LINK: COMPTOX DTXSID6032019

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.24
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 399.14503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-adcbc32af8959a06de2f
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  250.0971 2.466 139
  398.6728 1.153 65
  398.8430 0.9425 53
  398.9208 1.07 60
  399.0087 1.87 106
  399.0478 1.811 102
  399.1472 17.69 999
  400.1519 1.209 68
//