MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010245
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010245
RECORD_TITLE: DIMETHYL TRANS-4-((E)-CROTONOYL)-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$NAME: DIMETHYL TRANS-4-((E)-CROTONOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$NAME: DIMETHYL (1S,2S)-4-((E)-CROTONOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H18O5
CH$EXACT_MASS: 266.11542
CH$SMILES: CC=CC(=O)C(=C1)CC([H])(C(=O)OC)C([H])(C1)C(=O)OC
CH$IUPAC: InChI=1S/C14H18O5/c1-4-5-12(15)9-6-7-10(13(16)18-2)11(8-9)14(17)19-3/h4-6,10-11H,7-8H2,1-3H3/b5-4+/t10-,11-/m0/s1
CH$LINK: INCHIKEY
IXNYYJARHNGRSX-NNOMMRTBSA-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$SPLASH: splash10-0694-9300000000-959f9ce06358f442b21c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
38 45.9 459
39 6.42 64
40 66.61 666
41 3.68 37
51 11.44 114
52 9.15 92
53 9.89 99
55 6.35 64
59 63.5 635
65 5.44 54
68 5.11 51
69 99.99 999
70 4.04 40
77 47.16 472
78 22.01 220
79 26.74 267
91 16.64 166
93 5.01 50
103 3.71 37
105 15.92 159
106 3.71 37
107 7.51 75
115 4.9 49
117 5.53 55
119 4.67 47
129 8.68 87
131 4.08 41
133 4.94 49
137 5.71 57
138 1.53 15
145 4.41 44
146 4.42 44
147 52.01 520
148 8.24 82
149 1.86 19
163 1.21 12
165 1.06 11
174 1.11 11
175 1.54 15
191 6.6 66
205 1.24 12
206 13.42 134
207 4.48 45
234 6.2 62
235 4.29 43
267 2.31 23
//
system version 2.2.8-SNAPSHOT