ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011541
RECORD_TITLE: BUTYL 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$NAME: BUTYL 4,7-DI(PARA-ETHOXYPHENYL)-1,2,5-THIADIAZOLO(3,4-C)PYRIDINE-6-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₂₇N₃O₄S
CH$EXACT_MASS: 477.17223
CH$SMILES: c(c1c(c(C(=O)OCCCC)2)c(n4)c(ns4)c(c(c3)ccc(OCC)c3)n2)cc(OCC)cc1
CH$IUPAC: InChI=1S/C26H27N3O4S/c1-4-7-16-33-26(30)24-21(17-8-12-19(13-9-17)31-5-2)23-25(29-34-28-23)22(27-24)18-10-14-20(15-11-18)32-6-3/h8-15H,4-7,16H2,1-3H3
CH$LINK: INCHIKEY YGCCCJCUKHUESW-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$SPLASH: splash10-004i-5219700000-47929ce781a68b4095a7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  38 7.49 75
  40 35.12 351
  42 11.05 111
  54 11.07 111
  56 19.53 195
  65 8.78 88
  77 7.88 79
  91 10.6 106
  104 8.87 89
  119 7.07 71
  121 9.89 99
  149 7.6 76
  157 13.36 134
  198 8.93 89
  290 9.07 91
  291 10.3 103
  292 11.45 115
  319 6.78 68
  320 28.13 281
  321 9.09 91
  348 18.53 185
  349 11.98 120
  364 7.66 77
  376 9.46 95
  377 68.28 683
  378 17.68 177
  477 99.99 999
  478 35.9 359
  479 11.56 116
//