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MassBank Record: KO001055

DL-Homocystine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001055
RECORD_TITLE: DL-Homocystine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9210000000-903e4d0b7abc5500ebf1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.100 321782.5 555
  71.000 400990.5 692
  72.200 579208.5 999
  72.500 69307.0 120
  79.000 143564.5 248
  88.200 247525.0 427
  93.000 59406.0 102
  97.100 54455.5 94
  98.700 19802.0 34
  103.100 44554.5 77
  115.100 336634.0 581
  132.100 44554.5 77
  141.800 14851.5 26
  150.700 34653.5 60
  205.600 39604.0 68
  207.000 54455.5 94
  207.500 163366.5 282
//

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