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MassBank Record: KO001056

DL-Homocystine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001056
RECORD_TITLE: DL-Homocystine; LC-ESI-QQ; MS2; CE:50 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 H041

CH$NAME: Homocystine
CH$NAME: 4,4'-Dithiobis(2-aminobutyric acid)
CH$NAME: DL-Homocystine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16N2O4S2
CH$EXACT_MASS: 268.05515
CH$SMILES: OC(=O)C(N)CCSSCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
CH$LINK: CAS 462-10-2
CH$LINK: CHEBI 17485
CH$LINK: KEGG C01817
CH$LINK: NIKKAJI J5.770C
CH$LINK: PUBCHEM SID:4941
CH$LINK: INCHIKEY ZTVZLYBCZNMWCF-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 267
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-560f6dc8247244af6cb4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  33.200 39604.0 82
  45.000 19802.0 41
  59.200 128713.0 265
  70.900 485149.0 999
  71.900 336634.0 693
  72.700 69307.0 143
  78.900 173267.5 357
  81.100 19802.0 41
  115.200 19802.0 41
//

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