ACCESSION: MSBNK-RIKEN_ReSpect-PS030707
RECORD_TITLE: For-Met, fMet, (S)-2-Formylamino-4-(methylthio)butanoic Acid, N-Formyl-L-methionine; 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, F3377.
COMMENT: PRIMe compound in-house ID 307
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$NAME: For-Met
CH$NAME: fMet
CH$NAME: (S)-2-Formylamino-4-(methylthio)butanoic Acid
CH$NAME: N-Formyl-L-methionine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Methionine
CH$FORMULA: C₆H₁₁NO₃S
CH$EXACT_MASS: 177.223
CH$SMILES: CSCCC(C(=O)O)NC=O
CH$IUPAC: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 4289-98-9
CH$LINK: KEGG C03145
CH$LINK: PUBCHEM CID:439750
CH$LINK: INCHIKEY PYUSHNKNPOHWEZ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 176.14

PK$SPLASH: splash10-004i-0900000000-4ac49e7c9c3ea709a54c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
175.0 18299.0 94
176.0 194780.0 999
//