MassBank Record: MSBNK-RIKEN-PR010196
ACCESSION: MSBNK-RIKEN-PR010196
RECORD_TITLE: Fusaric acid; GC-EI-TOF; MS; 1 TMS; BP:236
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$NAME: Fusaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: CCCCc(c1)cnc(c1)C(O)=O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: CAS
536-69-6
CH$LINK: KEGG
C10146
CH$LINK: NIKKAJI
J12.987I
CH$LINK: PUBCHEM 12332
CH$LINK: INCHIKEY
DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5023085
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$CHROMATOGRAPHY: RETENTION_INDEX 1745.5
AC$CHROMATOGRAPHY: RETENTION_TIME 462.355 sec
MS$FOCUSED_ION: BASE_PEAK 236
MS$FOCUSED_ION: DERIVATIVE_FORM C13H21NO2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 251.13416
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-007c-9740000000-d6da1345d473ff3c0911
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
60 23 23
61 37 37
62 29 29
63 110 110
64 177 177
65 244 244
66 43 43
67 28 28
68 1 1
69 6 6
70 15 15
71 10 10
72 37 37
73 618 618
74 74 74
75 159 159
76 43 43
77 250 250
78 124 124
79 137 137
80 28 28
81 13 13
82 6 6
83 30 30
84 26 26
85 12 12
86 9 9
87 4 4
88 4 4
89 19 19
90 23 23
91 499 499
92 192 192
93 45 45
94 14 14
95 33 33
96 12 12
97 8 8
98 3 3
99 2 2
100 3 3
101 2 2
102 15 15
103 17 17
104 110 110
105 39 39
106 108 108
107 81 81
108 17 17
109 13 13
110 9 9
111 5 5
112 1 1
114 1 1
115 14 14
116 15 15
117 26 26
118 30 30
119 125 125
120 35 35
121 17 17
122 19 19
123 8 8
124 4 4
125 1 1
128 1 1
129 1 1
130 7 7
131 3 3
132 26 26
133 9 9
134 149 149
135 42 42
136 33 33
137 8 8
138 2 2
139 1 1
144 1 1
145 1 1
146 5 5
147 3 3
148 17 17
149 323 323
150 68 68
151 17 17
152 4 4
153 1 1
159 1 1
160 4 4
161 2 2
162 47 47
163 13 13
164 17 17
165 78 78
166 18 18
167 5 5
168 1 1
174 2 2
175 1 1
176 8 8
177 2 2
178 23 23
179 18 18
180 25 25
181 201 201
182 31 31
183 9 9
184 1 1
190 2 2
191 1 1
192 98 98
193 334 334
194 117 117
195 31 31
196 6 6
197 1 1
204 1 1
205 11 11
206 73 73
207 92 92
208 79 79
209 17 17
210 5 5
211 2 2
212 1 1
213 1 1
214 1 1
215 1 1
217 1 1
218 3 3
219 1 1
220 4 4
221 2 2
222 12 12
223 48 48
224 12 12
225 3 3
234 4 4
235 9 9
236 999 999
237 189 189
238 55 55
239 6 6
240 1 1
250 7 7
251 13 13
252 2 2
253 1 1
//
system version 2.2.8-SNAPSHOT