ACCESSION: MSBNK-RIKEN-PR100591
RECORD_TITLE: N-Formyl-L-Methionine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: N-Formyl-L-Methionine
CH$NAME: fMet
CH$NAME: For-Met
CH$NAME: (S)-2-Formylamino-4-(methylthio)butanoic Acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₆H₁₁NO₃S
CH$EXACT_MASS: 177.04596
CH$SMILES: [H]C(=O)N[C@@H](CCSC)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
CH$LINK: CAS 4289-98-9
CH$LINK: CHEMSPIDER 388809
CH$LINK: KAPPAVIEW KPC00820
CH$LINK: KEGG C03145
CH$LINK: PUBCHEM CID:439750
CH$LINK: INCHIKEY PYUSHNKNPOHWEZ-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID80863357

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 176.03816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-4900000000-b9244ecfa5c3afeec4c8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  84.0466 24.38 207
  98.0250 91.13 775
  128.0352 95.86 816
  176.0382 117.4 999
//