MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012069
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012069
RECORD_TITLE: 5-BROMO-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SUMITA Y, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: 5-BROMO-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8BrNO2
CH$EXACT_MASS: 228.97384
CH$SMILES: CCOC(=O)c(c1)cc(Br)cn1
CH$IUPAC: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
CH$LINK: INCHIKEY
PCPIANOJERKFJI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10175197
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0zgr-3960000000-46ad2fc3c95c63baeabd
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
27 6.25 63
28 2.58 26
29 40.33 403
30 1 10
39 2.18 22
45 33.33 333
50 12.77 128
51 6.47 65
52 1.34 13
53 1.01 10
66 1.96 20
76 21.16 212
77 16.25 163
78 9.73 97
79 1.6 16
94 3.83 38
104 5.92 59
105 6.8 68
106 2.05 21
122 2.69 27
129 7.98 80
131 7.99 80
150 12.27 123
151 1.22 12
155 2.3 23
156 50.41 504
157 15.01 150
158 49.04 490
159 12.37 124
183 17 170
184 99.99 999
185 28.23 282
186 97.74 977
187 11.23 112
188 1.25 13
201 93.28 933
202 7.82 78
203 92.39 924
204 7.06 71
228 9.19 92
229 50.51 505
230 14.74 147
231 50.7 507
232 5.72 57
//