MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010253
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010253
RECORD_TITLE: DIMETHYL 4-((E)-CINNAMOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KANEMASA S, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: DIMETHYL 4-((E)-CINNAMOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$NAME: DIMETHYL (1R,2S)-4-((E)-CINNAMOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20O5
CH$EXACT_MASS: 328.13107
CH$SMILES: COC(=O)C([H])(C1)C([H])(C(=O)OC)CC(C(=O)C=Cc(c2)cccc2)=C1
CH$IUPAC: InChI=1S/C19H20O5/c1-23-18(21)15-10-9-14(12-16(15)19(22)24-2)17(20)11-8-13-6-4-3-5-7-13/h3-9,11,15-16H,10,12H2,1-2H3/b11-8+/t15-,16+/m0/s1
CH$LINK: INCHIKEY
OTYBPIKOUDCLHE-UGTRGGQESA-N
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a6r-6971000000-dffc3bd75eb48f383ece
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
40 5.11 51
52 14.99 150
53 6.06 61
54 4.63 46
56 5.38 54
59 24.47 245
76 5.96 60
77 75.09 751
78 17.04 170
79 13.07 131
91 7.95 80
102 9.36 94
103 65.54 655
104 8.23 82
105 21.02 210
116 5.48 55
131 70.97 710
132 7.63 76
165 7.98 80
166 4.62 46
167 5.03 50
179 4.95 50
181 13.63 136
191 6.79 68
207 5.21 52
208 10.12 101
209 99.99 999
210 19.57 196
253 4.51 45
268 18.31 183
269 14.91 149
297 8.44 84
328 29.31 293
329 7.98 80
//