MassBank Record: MSBNK-Kazusa-KZ000270
ACCESSION: MSBNK-Kazusa-KZ000270
RECORD_TITLE: Stearic acid; GC-EI-TOF; MS; 1 TMS; BP:117
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_01671_P000119
CH$NAME: Stearic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C18H36O2
CH$EXACT_MASS: 284.27153
CH$SMILES: CCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
CH$LINK: CAS
57-11-4
CH$LINK: KEGG
C01530
CH$LINK: INCHIKEY
QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021642
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 2291.7
AC$CHROMATOGRAPHY: RETENTION_TIME 1029.51 sec
MS$FOCUSED_ION: BASE_PEAK 117
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0159-1900000000-9cc966384906cd35537d
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
82 17 17
83 102 102
84 40 40
85 41 41
86 14 14
87 11 11
88 7 7
89 30 30
90 4 4
91 9 9
92 1 1
93 24 24
94 4 4
95 71 71
96 12 12
97 70 70
98 51 51
99 26 26
100 3 3
101 14 14
102 4 4
103 4 4
105 27 27
106 2 2
107 11 11
108 1 1
109 20 20
110 4 4
111 28 28
112 13 13
113 5 5
114 2 2
115 9 9
116 63 63
117 999 999
118 101 101
119 42 42
120 2 2
121 11 11
122 2 2
123 7 7
124 3 3
125 8 8
126 4 4
127 5 5
128 4 4
129 456 456
130 61 61
131 165 165
132 389 389
133 84 84
134 20 20
135 10 10
136 1 1
137 2 2
138 1 1
139 4 4
140 3 3
141 3 3
142 2 2
143 37 37
144 4 4
145 253 253
146 33 33
147 13 13
148 1 1
149 4 4
151 1 1
153 2 2
154 5 5
155 3 3
157 9 9
158 1 1
159 23 23
160 3 3
161 1 1
163 1 1
167 2 2
168 2 2
169 1 1
171 18 18
172 3 3
173 6 6
174 3 3
181 2 2
185 27 27
186 2 2
187 17 17
188 5 5
189 1 1
195 1 1
199 6 6
200 1 1
201 48 48
202 8 8
203 2 2
210 1 1
213 5 5
214 1 1
215 6 6
216 1 1
223 3 3
227 6 6
228 1 1
229 3 3
230 1 1
241 6 6
242 1 1
243 6 6
244 2 2
255 4 4
256 1 1
257 10 10
258 2 2
269 1 1
271 4 4
272 1 1
283 1 1
285 1 1
297 8 8
298 3 3
299 3 3
300 1 1
311 1 1
313 8 8
314 3 3
315 1 1
327 1 1
340 7 7
341 140 140
342 39 39
343 10 10
344 1 1
355 1 1
356 12 12
357 3 3
358 1 1
//
system version 2.2.8-SNAPSHOT