ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005081
RECORD_TITLE: 2-(4-(4-METHOXYPHENYL)-6-PHENYL-2-PYRIMIDINYLAMINO)BENZOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 2-(4-(4-METHOXYPHENYL)-6-PHENYL-2-PYRIMIDINYLAMINO)BENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H21N3O3
CH$EXACT_MASS: 411.15829
CH$SMILES: COc(c4)ccc(c4)c(n1)cc(c(c3)cccc3)nc(Nc(c2)c(ccc2)C(=O)OC)1
CH$IUPAC: InChI=1S/C25H21N3O3/c1-30-19-14-12-18(13-15-19)23-16-22(17-8-4-3-5-9-17)27-25(28-23)26-21-11-7-6-10-20(21)24(29)31-2/h3-16H,1-2H3,(H,26,27,28)
CH$LINK: INCHIKEY LSOQQYIGHRFRBM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:101319895
AC$INSTRUMENT: MS-902
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-0009100000-9cbd38c0c5657df34fe5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  32 4 40
  63 1.1 11
  77 3.6 36
  89 0.13 1
  90 2.1 21
  102 1.2 12
  104 1.1 11
  117 0.11 1
  129 1 10
  153 1.7 17
  154 1.2 12
  159 0.1 1
  160 1 10
  176 1.3 13
  189 1.5 15
  190 0.12 1
  307 3.3 33
  308 7.4 74
  309 6 60
  310 0.12 1
  335 1 10
  336 1.3 13
  337 4.5 45
  338 0.11 1
  350 1.3 13
  352 99.99 999
  353 24 240
  354 0.27 3
  378 6.2 62
  379 2.2 22
  380 1.9 19
  410 0.38 4
  411 23.1 231
  412 6.2 62
  413 1 10
//
