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MassBank Record: KO001054

DL-Homocystine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001054
RECORD_TITLE: DL-Homocystine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-06e9-9720000000-7031c8ff553e104dc664
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45.200 24752.5 26
  59.300 356436.0 379
  59.500 19802.0 21
  71.100 168317.0 179
  71.800 737624.5 783
  72.500 84158.5 89
  78.800 118812.0 126
  85.000 29703.0 32
  87.900 272277.5 289
  92.700 84158.5 89
  96.700 103960.5 110
  102.800 39604.0 42
  115.200 940595.0 999
  128.800 44554.5 47
  132.000 351485.5 373
  133.800 202970.5 216
  137.300 29703.0 32
  142.700 39604.0 42
  150.800 44554.5 47
  165.000 19802.0 21
  205.600 133663.5 142
  207.600 366337.0 389
  221.200 24752.5 26
//

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