MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011540
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011540
RECORD_TITLE: ETHYL 4,7-DI(PARA-ETHOXYPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINE-6-CARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 4,7-DI(PARA-ETHOXYPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINE-6-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H23N3O4S
CH$EXACT_MASS: 449.14093
CH$SMILES: CCOc(c4)ccc(c4)c(n1)c(n3)c(ns3)c(c(c2)ccc(OCC)c2)c(C(=O)OCC)1
CH$IUPAC: InChI=1S/C24H23N3O4S/c1-4-29-17-11-7-15(8-12-17)19-21-23(27-32-26-21)20(25-22(19)24(28)31-6-3)16-9-13-18(14-10-16)30-5-2/h7-14H,4-6H2,1-3H3
CH$LINK: INCHIKEY
OTYJWIJGRCCOGZ-UHFFFAOYSA-N
AC$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: splash10-0002-7219700000-aa52c59027b9ec114ae7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
38 11.43 114
40 22.72 227
42 21.33 213
43 19.57 196
44 9.57 96
54 10.01 100
56 14.14 141
65 10.35 104
69 9.73 97
91 8.41 84
119 10.47 105
121 12.28 123
137 12.25 123
157 8.71 87
290 9.9 99
291 11.38 114
292 11.13 111
319 11.08 111
320 30.2 302
321 12.75 128
347 10.19 102
348 17.49 175
349 14.35 144
376 10.14 101
377 56.18 562
378 11.07 111
449 99.99 999
450 34.53 345
451 8.16 82
//