MassBank Record: MSBNK-Osaka_Univ-OUF00147
ACCESSION: MSBNK-Osaka_Univ-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
//
system version 2.2.8-SNAPSHOT