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MassBank Record: OUF00147

Cystamine; GC-EI-TOF; MS; n TMS; RT:848.580 sec

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

ACCESSION: OUF00147
RECORD_TITLE: Cystamine; GC-EI-TOF; MS; n TMS; RT:848.580 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Cystamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H12N2S2
CH$EXACT_MASS: 152.04419
CH$SMILES: NCCSSCCN
CH$IUPAC: InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2
CH$LINK: CAS 51-85-4
CH$LINK: CHEBI 193843
CH$LINK: CHEMSPIDER 2812
CH$LINK: PUBCHEM CID:2915
CH$LINK: INCHIKEY APQPRKLAWCIJEK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60199005

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2208.224
AC$CHROMATOGRAPHY: RETENTION_TIME 848.580 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-00di-1900000000-cb06dc64c7fdd82425ee
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 318 318
  87 32 32
  88 15 15
  89 7 7
  90 3 3
  91 16 16
  92 1 1
  93 1 1
  98 8 8
  99 8 8
  100 308 308
  101 44 44
  102 26 26
  103 6 6
  104 4 4
  105 19 19
  106 2 2
  107 1 1
  113 11 11
  114 34 34
  115 14 14
  116 61 61
  117 20 20
  118 20 20
  119 5 5
  120 2 2
  128 1 1
  129 5 5
  130 101 101
  131 29 29
  132 44 44
  133 9 9
  134 5 5
  135 1 1
  142 1 1
  144 5 5
  145 1 1
  146 24 24
  147 9 9
  148 15 15
  149 7 7
  150 2 2
  151 1 1
  158 8 8
  159 2 2
  160 1 1
  163 1 1
  172 44 44
  173 9 9
  174 999 999
  175 188 188
  176 90 90
  177 11 11
  178 2 2
  187 2 2
  188 63 63
  189 13 13
  190 70 70
  191 13 13
  192 9 9
  193 1 1
  204 7 7
  205 3 3
  206 3 3
  220 89 89
  221 18 18
  222 12 12
  223 1 1
//

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