ACCESSION: MSBNK-NAIST-KNA00410
RECORD_TITLE: L-Homocysteine; LC-ESI-ITFT; MS2; m/z:136.04; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Homocysteine
CH$NAME: L-2-Amino-4-mercaptobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₂S
CH$EXACT_MASS: 135.03540
CH$SMILES: SCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
CH$LINK: CAS 6027-13-0
CH$LINK: CHEBI 17588
CH$LINK: KEGG C00155
CH$LINK: KNAPSACK C00001365
CH$LINK: NIKKAJI J228C
CH$LINK: PUBCHEM 3455
CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID3041039

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.483193 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 117.943787
MS$FOCUSED_ION: PRECURSOR_M/Z 136.04

PK$SPLASH: splash10-014i-4900000000-33f205e002f49f034764
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.056892 3072.444824 4
  90.004913 343859.468750 498
  112.948395 629.395386 1
  117.943787 690461.687500 999
  118.939880 911.333740 1
//