MassBank Record: MSBNK-Kazusa-KZ000076
ACCESSION: MSBNK-Kazusa-KZ000076
RECORD_TITLE: Taurine; GC-EI-TOF; MS; 3 TMS; BP:147
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_01677_P000105
CH$NAME: Taurine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H7NO3S
CH$EXACT_MASS: 125.01466
CH$SMILES: NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
CH$LINK: CAS
107-35-7
CH$LINK: KEGG
C00245
CH$LINK: INCHIKEY
XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021304
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 1768.0
AC$CHROMATOGRAPHY: RETENTION_TIME 821.862 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0032-1901000000-5373a9d32fa1f29b8012
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
82 2 2
83 5 5
84 19 19
85 30 30
86 275 275
87 51 51
88 21 21
89 14 14
90 4 4
91 4 4
92 4 4
93 34 34
94 3 3
95 15 15
96 2 2
97 2 2
98 15 15
99 20 20
100 532 532
101 81 81
102 55 55
103 38 38
104 9 9
105 16 16
106 3 3
107 3 3
108 2 2
109 1 1
110 1 1
111 1 1
112 2 2
113 39 39
114 120 120
115 59 59
116 52 52
117 63 63
118 13 13
119 36 36
120 5 5
121 4 4
122 7 7
123 9 9
124 2 2
125 1 1
126 1 1
127 1 1
128 3 3
129 14 14
130 282 282
131 139 139
132 49 49
133 398 398
134 59 59
135 35 35
136 4 4
137 5 5
138 1 1
139 1 1
140 1 1
141 1 1
142 3 3
143 2 2
144 5 5
145 4 4
146 35 35
147 999 999
148 169 169
149 95 95
150 11 11
151 8 8
152 8 8
153 15 15
154 2 2
155 1 1
156 3 3
157 1 1
158 13 13
159 3 3
160 96 96
161 18 18
162 8 8
163 1 1
164 1 1
165 4 4
170 1 1
171 2 2
172 92 92
173 20 20
174 400 400
175 75 75
176 34 34
177 5 5
178 1 1
180 2 2
181 1 1
182 1 1
186 1 1
187 6 6
188 211 211
189 43 43
190 19 19
191 5 5
192 1 1
193 1 1
194 1 1
195 4 4
196 12 12
197 3 3
198 1 1
204 6 6
205 3 3
206 1 1
207 1 1
209 2 2
210 3 3
211 21 21
212 4 4
213 2 2
225 133 133
226 24 24
227 18 18
228 2 2
229 1 1
238 94 94
239 17 17
240 13 13
241 3 3
242 1 1
246 1 1
248 37 37
249 10 10
250 4 4
252 4 4
253 1 1
254 4 4
255 1 1
262 1 1
324 1 1
325 18 18
326 519 519
327 150 150
328 97 97
329 21 21
330 7 7
331 1 1
//