ACCESSION: MSBNK-NAIST-KNA00409
RECORD_TITLE: L-Homocysteine; LC-ESI-ITFT; MS2; m/z:118.03; 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 5.490005 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 89.955261
MS$FOCUSED_ION: PRECURSOR_M/Z 118.03

PK$SPLASH: splash10-000i-9000000000-025c9e1f4fb58138c43b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.118984 3.089458 2
  58.036476 7.821252 5
  58.733578 1.897098 1
  61.916149 4.505684 3
  71.965706 480.411896 328
  72.961220 5.263762 4
  75.879128 2.525542 2
  76.952377 3.089425 2
  82.541306 2.310037 2
  89.955261 1462.511230 999
  90.995872 8.857778 6
  97.254013 6.996762 5
  100.070114 27.936806 19
  101.017517 17.146015 12
  106.063461 5.370361 4
//