MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010266
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010266
RECORD_TITLE: METHYL 2,4-DIPHENYL-1-PYRROLINE-3-CARBOXYLATE(3,4-TRANS); 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$NAME: METHYL 2,4-DIPHENYL-1-PYRROLINE-3-CARBOXYLATE(3,4-TRANS)
CH$NAME: METHYL (3S,4R)-2,4-DIPHENYL-1-PYRROLINE-3-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H17NO2
CH$EXACT_MASS: 279.12593
CH$SMILES: COC(=O)C(C2c(c3)cccc3)C(=NC2)c(c1)cccc1
CH$IUPAC: InChI=1S/C18H17NO2/c1-21-18(20)16-15(13-8-4-2-5-9-13)12-19-17(16)14-10-6-3-7-11-14/h2-11,15-16H,12H2,1H3/t15-,16-/m0/s1
CH$LINK: INCHIKEY
RCDUXJYLTXEGNP-HOTGVXAUSA-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$SPLASH: splash10-0v00-6910000000-8bbc4260b33831c146cf
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
39 17.18 172
45 8.9 89
50 12.94 129
51 36.94 369
52 9.47 95
55 10.81 108
59 12.97 130
63 17.31 173
65 12.41 124
75 8.6 86
76 17.25 173
77 85.64 856
78 28.32 283
79 9.34 93
89 23.76 238
90 23.9 239
91 37.91 379
102 13.24 132
103 59.44 594
104 90.59 906
105 42.18 422
116 28.64 286
117 99.99 999
118 22.99 230
131 28.15 282
132 11.4 114
133 21.77 218
148 7.79 78
151 1.93 19
153 2.46 25
160 2.19 22
162 1.96 20
163 3.67 37
165 4.75 48
174 5.4 54
175 2.82 28
176 4.33 43
177 3.08 31
178 5.67 57
179 3.09 31
188 2.18 22
189 10.14 101
190 7.86 79
191 7.37 74
192 12.31 123
193 2.46 25
204 1.82 18
206 3.01 30
216 2.48 25
217 5.93 59
218 4.52 45
219 2.99 30
220 3.54 35
222 4.17 42
236 2.98 30
246 12.16 122
247 2.2 22
277 11.29 113
278 2.43 24
279 2.03 20
295 10.78 108
296 3.73 37
//
system version 2.2.8-SNAPSHOT