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MassBank Record: MSBNK-Keio_Univ-KO002174

S-Carboxymethyl-L-cysteine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Keio_Univ-KO002174
RECORD_TITLE: S-Carboxymethyl-L-cysteine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A059

CH$NAME: S-Carboxymethylcysteine
CH$NAME: L-Carbocisteine
CH$NAME: S-Carboxymethyl-L-cysteine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO4S
CH$EXACT_MASS: 179.02523
CH$SMILES: OC(=O)C(N)CSCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 638-23-3
CH$LINK: CHEBI 16163
CH$LINK: KEGG C03727
CH$LINK: NIKKAJI J2.289F
CH$LINK: PUBCHEM SID:6492
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID30110060

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-1900000000-2819ca720ebc627de3cd
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.200 341584.5 3
  45.000 559406.5 4
  55.400 331683.5 3
  57.200 500000.5 4
  59.200 222772.5 2
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  62.800 113861.5 1
  69.200 128713.0 1
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  70.900 5975253.5 48
  72.200 470297.5 4
  72.900 178218.0 1
  73.800 430693.5 3
  80.800 24752.5 1
  83.300 292079.5 2
  85.000 584159.0 5
  87.200 425743.0 3
  88.500 1683170.0 13
  89.000 15029718.0 120
  90.900 59406.0 1
  98.700 19802.0 1
  101.100 2118814.0 17
  102.300 153465.5 1
  102.900 125396165.0 999
  105.100 420792.5 3
  107.100 3841588.0 31
  110.400 29703.0 1
  113.000 18430711.5 147
  116.100 2029705.0 16
  117.200 5391094.5 43
  119.700 29703.0 1
  121.400 143564.5 1
  124.500 9901.0 1
  129.100 14851.5 1
  131.000 34019836.0 271
  133.900 3787132.5 30
  135.000 3980202.0 32
  145.200 475248.0 4
  149.100 99010.0 1
  162.000 524753.0 4
  163.100 15217837.0 121
  179.900 1400991.5 11
//

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