MassBank Record: MSBNK-Kazusa-KZ000227
ACCESSION: MSBNK-Kazusa-KZ000227
RECORD_TITLE: L-Homocysteine; GC-EI-TOF; MS; 3 TMS; BP:128
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01563_P000113
CH$NAME: L-Homocysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2S
CH$EXACT_MASS: 135.03540
CH$SMILES: SCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
CH$LINK: CAS
462-10-2
CH$LINK: KEGG
C01817
CH$LINK: INCHIKEY
FFFHZYDWPBMWHY-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID3041039
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2603.4
AC$CHROMATOGRAPHY: RETENTION_TIME 1130.49 sec
MS$FOCUSED_ION: BASE_PEAK 128
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-004i-0920000000-20fbffbe76510c066e6f
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
82 6 6
83 4 4
84 18 18
85 13 13
86 24 24
87 20 20
88 107 107
89 13 13
90 18 18
91 21 21
92 4 4
93 4 4
94 1 1
95 1 1
96 3 3
97 3 3
98 18 18
99 6 6
100 177 177
101 28 28
102 17 17
103 44 44
104 6 6
105 24 24
106 3 3
107 3 3
110 2 2
111 1 1
112 17 17
113 4 4
114 54 54
115 30 30
116 10 10
117 16 16
118 19 19
119 19 19
120 3 3
121 2 2
122 1 1
126 12 12
127 3 3
128 999 999
129 148 148
130 64 64
131 28 28
132 32 32
133 42 42
134 9 9
135 5 5
136 1 1
140 1 1
141 2 2
142 2 2
143 1 1
144 6 6
145 2 2
146 16 16
147 157 157
148 26 26
149 18 18
150 2 2
151 1 1
156 4 4
157 2 2
158 5 5
159 3 3
160 380 380
161 90 90
162 87 87
163 14 14
164 6 6
165 2 2
172 13 13
173 3 3
174 9 9
175 2 2
176 1 1
177 1 1
186 1 1
188 22 22
189 4 4
190 8 8
191 4 4
192 2 2
193 1 1
194 5 5
195 1 1
198 1 1
200 1 1
202 28 28
203 8 8
204 4 4
205 2 2
206 7 7
207 1 1
208 1 1
212 1 1
216 3 3
217 1 1
218 130 130
219 31 31
220 13 13
221 3 3
222 7 7
223 3 3
224 1 1
229 1 1
230 1 1
232 2 2
234 8 8
235 2 2
236 2 2
244 3 3
245 1 1
246 4 4
247 1 1
248 2 2
250 1 1
260 1 1
261 1 1
262 3 3
263 1 1
274 2 2
275 1 1
276 1 1
277 9 9
278 237 237
279 64 64
280 35 35
281 7 7
282 2 2
291 5 5
292 1 1
308 1 1
311 1 1
312 23 23
313 5 5
314 4 4
336 1 1
338 2 2
351 2 2
439 1 1
//