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) \n

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$LINK: PUBCHEM SID:4941
AC$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 //