MassBank Record: KO001052



 DL-Homocystine; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001052
RECORD_TITLE: DL-Homocystine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 267 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0190000000-dc9f97c5c65a44240b15 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 58.800 44554.5 5 60.500 24752.5 3 96.700 24752.5 3 100.700 19802.0 2 103.100 79208.0 9 114.800 14851.5 2 117.000 163366.5 19 129.100 34653.5 4 130.900 24752.5 3 132.100 579208.5 66 133.600 138614.0 16 147.100 44554.5 5 165.700 29703.0 3 184.900 64356.5 7 205.400 173267.5 20 206.300 168317.0 19 207.400 638614.5 73 210.300 14851.5 2 223.400 79208.0 9 229.200 49505.0 6 231.300 34653.5 4 249.200 94059.5 11 267.200 8727731.5 999 //