MassBank Record: MSBNK-RIKEN-PR010118
ACCESSION: MSBNK-RIKEN-PR010118
RECORD_TITLE: DL-Homocysteine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: DL-Homocysteine
CH$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)
CH$LINK: CAS
454-29-5
CH$LINK: INCHIKEY
FFFHZYDWPBMWHY-UHFFFAOYSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 1656.6
AC$CHROMATOGRAPHY: RETENTION_TIME 408.148 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 351.15398
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9730000000-952f5d413ee77e474820
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
60 15 15
61 13 13
62 1 1
63 2 2
66 4 4
67 1 1
69 1 1
70 10 10
71 6 6
72 22 22
73 999 999
74 89 89
75 84 84
76 8 8
77 22 22
78 1 1
79 3 3
82 2 2
83 7 7
84 5 5
85 6 6
86 10 10
87 5 5
88 2 2
89 1 1
90 6 6
91 15 15
92 2 2
93 3 3
96 2 2
97 2 2
98 10 10
99 3 3
100 93 93
101 21 21
102 11 11
103 10 10
104 2 2
105 4 4
106 1 1
110 1 1
112 10 10
113 3 3
114 33 33
115 12 12
116 4 4
117 10 10
118 6 6
119 96 96
120 10 10
121 8 8
126 7 7
127 3 3
128 418 418
129 62 62
130 29 29
131 15 15
132 13 13
133 26 26
134 4 4
135 3 3
140 1 1
142 1 1
144 3 3
145 1 1
146 5 5
147 93 93
148 16 16
149 12 12
150 1 1
156 1 1
157 1 1
158 2 2
159 1 1
160 4 4
161 2 2
162 6 6
163 5 5
164 1 1
165 1 1
172 7 7
173 4 4
174 5 5
175 1 1
176 1 1
179 1 1
186 1 1
188 3 3
189 2 2
190 1 1
191 1 1
200 2 2
202 24 24
203 7 7
204 3 3
205 1 1
216 1 1
218 21 21
219 44 44
220 9 9
221 4 4
230 7 7
231 2 2
232 7 7
233 1 1
234 230 230
235 50 50
236 30 30
237 4 4
238 1 1
245 4 4
246 5 5
261 9 9
262 2 2
263 1 1
308 9 9
309 3 3
310 2 2
336 1 1
351 14 14
352 4 4
353 2 2
//