MassBank Record: MSBNK-Kazusa-KZ000168
ACCESSION: MSBNK-Kazusa-KZ000168
RECORD_TITLE: 16-Hydroxyhexadecanoic acid; GC-EI-TOF; MS; 2 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_01388_P000094
CH$NAME: 16-Hydroxyhexadecanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H32O3
CH$EXACT_MASS: 272.23514
CH$SMILES: OCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
CH$LINK: CAS
506-13-8
CH$LINK: INCHIKEY
UGAGPNKCDRTDHP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6060133
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 2429.6
AC$CHROMATOGRAPHY: RETENTION_TIME 1076.31 sec
MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-4910000000-3af0d8d7105e95cb218a
PK$NUM_PEAK: 264
PK$PEAK: m/z int. rel.int.
82 115 115
83 859 859
84 130 130
85 212 212
86 45 45
87 109 109
88 51 51
89 280 280
90 33 33
91 217 217
92 38 38
93 181 181
94 28 28
95 542 542
96 111 111
97 570 570
98 108 108
99 185 185
100 24 24
101 263 263
102 38 38
103 775 775
104 78 78
105 108 108
106 13 13
107 126 126
108 18 18
109 225 225
110 43 43
111 194 194
112 35 35
113 86 86
114 16 16
115 144 144
116 127 127
117 791 791
118 83 83
119 70 70
120 9 9
121 178 178
122 22 22
123 115 115
124 21 21
125 58 58
126 11 11
127 39 39
128 13 13
129 626 626
130 88 88
131 283 283
132 106 106
133 233 233
134 42 42
135 150 150
136 20 20
137 59 59
138 15 15
139 28 28
140 7 7
141 24 24
142 8 8
143 70 70
144 11 11
145 124 124
146 22 22
147 999 999
148 170 170
149 770 770
150 112 112
151 78 78
152 29 29
153 18 18
154 9 9
155 24 24
156 8 8
157 38 38
158 7 7
159 26 26
160 5 5
161 13 13
162 7 7
163 32 32
164 6 6
165 9 9
166 7 7
167 8 8
168 4 4
169 11 11
170 7 7
171 41 41
172 8 8
173 13 13
174 5 5
175 8 8
176 3 3
177 19 19
178 4 4
179 5 5
180 3 3
181 5 5
183 5 5
184 1 1
185 42 42
186 7 7
187 10 10
188 8 8
189 18 18
190 11 11
191 15 15
192 6 6
193 21 21
194 15 15
195 6 6
196 2 2
197 3 3
198 2 2
199 31 31
200 7 7
201 19 19
202 4 4
203 60 60
204 518 518
205 113 113
206 48 48
207 14 14
208 6 6
209 4 4
210 1 1
211 3 3
212 1 1
213 12 12
214 3 3
215 9 9
216 3 3
217 324 324
218 76 76
219 53 53
220 10 10
221 4 4
222 1 1
223 3 3
224 1 1
225 2 2
226 1 1
227 11 11
228 3 3
229 7 7
230 3 3
231 16 16
232 5 5
233 6 6
234 3 3
235 3 3
236 18 18
237 31 31
238 6 6
239 3 3
240 1 1
241 16 16
242 4 4
243 6 6
244 4 4
245 5 5
246 3 3
247 5 5
248 2 2
249 1 1
250 1 1
251 1 1
252 1 1
253 2 2
254 1 1
255 7 7
256 2 2
257 8 8
258 3 3
259 9 9
260 4 4
261 4 4
262 1 1
263 1 1
265 1 1
267 3 3
268 2 2
269 26 26
270 7 7
271 3 3
272 1 1
273 8 8
274 3 3
275 3 3
276 1 1
277 1 1
279 1 1
281 1 1
282 1 1
283 11 11
284 5 5
285 6 6
286 2 2
287 4 4
288 2 2
289 2 2
290 1 1
291 1 1
293 2 2
294 2 2
295 3 3
296 2 2
297 5 5
298 3 3
299 2 2
300 1 1
301 3 3
302 1 1
303 2 2
305 1 1
309 2 2
310 12 12
311 300 300
312 79 79
313 24 24
314 4 4
315 4 4
316 1 1
317 1 1
325 1 1
326 8 8
327 2 2
328 1 1
329 2 2
330 1 1
331 1 1
343 2 2
344 1 1
357 1 1
359 1 1
371 1 1
372 1 1
373 1 1
384 19 19
385 185 185
386 98 98
387 35 35
388 9 9
389 2 2
390 1 1
391 1 1
392 2 2
393 2 2
394 2 2
395 2 2
396 2 2
397 2 2
398 1 1
399 1 1
400 25 25
401 303 303
402 111 111
403 41 41
404 8 8
405 2 2
415 1 1
416 2 2
//
