MassBank Record: KO001053

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DL-Homocystine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001053
RECORD_TITLE: DL-Homocystine; LC-ESI-QQ; MS2; CE:20 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: 268.0551500000000260115484707057476043701171875
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$LINK: INCHIKEY ZTVZLYBCZNMWCF-UHFFFAOYSA-N
CH$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 20 V

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

PK$SPLASH: splash10-001i-2920000000-92fb65949be59e182083
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.200 277228.0 136
  59.600 49505.0 24
  60.700 24752.5 12
  71.100 19802.0 10
  71.800 410891.5 201
  73.200 59406.0 29
  79.100 54455.5 27
  85.100 29703.0 15
  87.700 54455.5 27
  88.900 29703.0 15
  93.000 69307.0 34
  96.600 108911.0 53
  102.800 89109.0 44
  115.200 727723.5 356
  117.200 94059.5 46
  128.900 94059.5 46
  131.300 44554.5 22
  131.800 2039606.0 999
  134.000 1356437.0 664
  137.100 49505.0 24
  141.000 19802.0 10
  145.400 9901.0 5
  147.200 168317.0 82
  149.300 9901.0 5
  151.100 44554.5 22
  154.700 49505.0 24
  162.900 9901.0 5
  165.900 44554.5 22
  199.300 29703.0 15
  205.100 118812.0 58
  206.400 113861.5 56
  207.500 485149.0 238
  208.900 113861.5 56
  221.000 44554.5 22
  223.100 64356.5 32
  233.500 14851.5 7
  267.200 331683.5 162
//