MassBank Record: MSBNK-Osaka_Univ-OUF00410
ACCESSION: MSBNK-Osaka_Univ-OUF00410
RECORD_TITLE: Paeonol; GC-EI-TOF; MS; n TMS; RT:620.077 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$NAME: Paeonol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H10O3
CH$EXACT_MASS: 166.06299
CH$SMILES: COc(c1)cc(O)c(c1)C(C)=O
CH$IUPAC: InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
CH$LINK: CAS
552-41-0
CH$LINK: CHEMSPIDER
10621
CH$LINK: KEGG
C10712
CH$LINK: PUBCHEM
CID:11092
CH$LINK: INCHIKEY
UILPJVPSNHJFIK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1022059
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$CHROMATOGRAPHY: RETENTION_INDEX 1640.444
AC$CHROMATOGRAPHY: RETENTION_TIME 620.077 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00di-1890000000-cda9d9974016f68756ea
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
85 30 30
86 1 1
87 2 2
88 5 5
89 53 53
90 16 16
91 45 45
92 18 18
93 16 16
94 4 4
95 28 28
96 2 2
97 6 6
99 8 8
101 3 3
102 1 1
103 18 18
104 137 137
105 36 36
106 19 19
107 24 24
108 10 10
109 12 12
110 13 13
111 9 9
112 4 4
113 4 4
116 3 3
118 3 3
119 10 10
120 3 3
121 39 39
122 7 7
123 13 13
124 1 1
125 2 2
129 1 1
130 1 1
131 4 4
133 7 7
134 3 3
135 18 18
136 4 4
137 31 31
138 6 6
139 4 4
147 18 18
148 5 5
149 41 41
150 64 64
151 79 79
152 8 8
153 2 2
161 6 6
162 8 8
163 15 15
164 4 4
165 68 68
166 20 20
167 9 9
169 3 3
176 1 1
177 8 8
179 38 38
180 279 279
181 103 103
182 21 21
183 9 9
184 1 1
189 4 4
191 12 12
192 7 7
193 43 43
194 11 11
195 3 3
196 4 4
201 1 1
205 49 49
206 16 16
207 19 19
208 18 18
209 13 13
214 1 1
217 3 3
221 2 2
222 2 2
223 999 999
224 191 191
225 60 60
226 7 7
228 1 1
229 1 1
238 14 14
239 2 2
245 1 1
246 2 2
251 1 1
275 1 1
302 2 2
322 1 1
324 1 1
330 3 3
333 1 1
339 1 1
367 2 2
392 1 1
441 1 1
464 1 1
//
system version 2.2.8-SNAPSHOT