MassBank Record: MSBNK-Keio_Univ-KO001055
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT