MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011032
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011032
RECORD_TITLE: METHYL 4-HYDROXY-4-(2-TROPONYL)-2-BUTENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: METHYL 4-HYDROXY-4-(2-TROPONYL)-2-BUTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12O4
CH$EXACT_MASS: 220.07356
CH$SMILES: COC(=O)C=CC(O)C(=C1)C(=O)C=CC=C1
CH$IUPAC: InChI=1S/C12H12O4/c1-16-12(15)8-7-11(14)9-5-3-2-4-6-10(9)13/h2-8,11,14H,1H3/b8-7+
CH$LINK: INCHIKEY
PYVWHKSVWRXPFG-BQYQJAHWSA-N
AC$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: splash10-06ui-3910000000-63518bf925458934f5b3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
39 24.4 244
52 44.46 445
56 41.39 414
63 16.07 161
77 77.98 780
78 33.03 330
79 21.13 211
89 18.44 184
90 25.24 252
103 22.45 225
104 16 160
105 64.51 645
106 25.81 258
107 40.47 405
116 35.66 357
131 86.46 865
132 29.87 299
133 25 250
135 16.17 162
144 16.5 165
147 22.33 223
159 70.08 701
160 66.03 660
161 59.72 597
162 7.93 79
171 13.02 130
187 5.57 56
188 99.99 999
189 49.32 493
190 6.06 61
191 16.97 170
192 4.72 47
202 13.58 136
203 5.48 55
220 61.24 612
221 9.06 91
//
system version 2.2.8-SNAPSHOT