MassBank Record: MSBNK-Osaka_Univ-OUF00262
ACCESSION: MSBNK-Osaka_Univ-OUF00262
RECORD_TITLE: Heptadecanoic acid; GC-EI-TOF; MS; n TMS; RT:825.166 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$NAME: Heptadecanoate
CH$NAME: Heptadecanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C17H34O2
CH$EXACT_MASS: 270.25588
CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
CH$LINK: CAS
506-12-7
CH$LINK: CHEBI
32365 32366
CH$LINK: CHEMSPIDER
10033
CH$LINK: LIPIDMAPS
LMFA01010017
CH$LINK: PUBCHEM
CID:10465
CH$LINK: INCHIKEY
KEMQGTRYUADPNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021596
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$CHROMATOGRAPHY: RETENTION_INDEX 2142.921
AC$CHROMATOGRAPHY: RETENTION_TIME 825.166 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-017i-0900000000-ebd7708ca40db1f69377
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
85 24 24
86 11 11
87 10 10
88 7 7
89 28 28
90 4 4
91 9 9
92 2 2
93 19 19
94 3 3
95 49 49
96 8 8
97 49 49
98 39 39
99 23 23
100 4 4
101 15 15
102 5 5
103 5 5
105 27 27
106 3 3
107 10 10
108 1 1
109 16 16
110 3 3
111 22 22
112 11 11
113 5 5
114 2 2
115 10 10
116 65 65
117 999 999
118 104 104
119 44 44
120 3 3
121 8 8
122 1 1
123 6 6
124 2 2
125 6 6
126 4 4
127 5 5
128 5 5
129 464 464
130 65 65
131 160 160
132 477 477
133 100 100
134 25 25
135 9 9
136 1 1
137 2 2
138 1 1
139 3 3
140 3 3
141 3 3
142 2 2
143 38 38
144 6 6
145 234 234
146 32 32
147 11 11
148 1 1
149 3 3
151 1 1
153 3 3
154 5 5
155 4 4
156 1 1
157 10 10
158 2 2
159 23 23
160 4 4
161 1 1
163 1 1
167 2 2
168 2 2
169 1 1
171 20 20
172 4 4
173 6 6
174 4 4
181 1 1
182 1 1
185 27 27
186 7 7
187 20 20
188 7 7
189 1 1
195 1 1
196 2 2
197 1 1
199 7 7
200 1 1
201 47 47
202 8 8
203 3 3
209 3 3
210 1 1
213 6 6
214 1 1
215 6 6
216 1 1
223 1 1
227 8 8
228 2 2
229 4 4
230 1 1
241 7 7
242 2 2
243 12 12
244 3 3
245 1 1
255 2 2
256 1 1
257 9 9
258 2 2
269 2 2
271 2 2
283 10 10
284 5 5
285 4 4
286 1 1
297 2 2
298 1 1
299 11 11
300 4 4
301 2 2
313 2 2
326 6 6
327 151 151
328 52 52
329 15 15
330 3 3
341 1 1
342 22 22
343 9 9
344 2 2
//
system version 2.2.8-SNAPSHOT