MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004870
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004870
RECORD_TITLE: 2-(4-BROMOPHENYL)-2-OXOETHYL 12-OXODODEC-9(Z)-ENOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2-(4-BROMOPHENYL)-2-OXOETHYL 12-OXODODEC-9(Z)-ENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H25BrO4
CH$EXACT_MASS: 408.09362
CH$SMILES: O=CCC=CCCCCCCCC(=O)OCC(=O)c(c1)ccc(Br)c1
CH$IUPAC: InChI=1S/C20H25BrO4/c21-18-13-11-17(12-14-18)19(23)16-25-20(24)10-8-6-4-2-1-3-5-7-9-15-22/h5,7,11-15H,1-4,6,8-10,16H2/b7-5-
CH$LINK: INCHIKEY
UNNYUXYVCYITFX-ALCCZGGFSA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-006t-0930100000-1b778c373248b9f37609
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
120 4.82 48
121 99.99 999
122 11.47 115
123 14.58 146
125 4.4 44
127 3.81 38
135 5.74 57
137 13.44 134
138 3.71 37
139 3.98 40
149 8.41 84
153 4.17 42
155 3.65 37
163 3.75 38
165 7.97 80
166 3.96 40
167 17.15 172
169 6.2 62
177 4.81 48
181 4.67 47
183 7.45 75
185 13.97 140
193 4.56 46
195 99.72 997
196 13.16 132
197 10.18 102
198 4.54 45
199 76.16 762
200 12.84 128
201 78.46 785
202 6.97 70
209 3.93 39
211 9.91 99
213 26.6 266
214 3.75 38
215 8.31 83
217 5.93 59
381 6.35 64
383 7.79 78
409 36.6 366
410 9.12 91
411 37.04 370
412 7.31 73
//