ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005080
RECORD_TITLE: 2-(4-(4-METHOXYPHENYL)-6-PHENYL-2-PYRIMIDINYLAMINO)BENZOIC ACID; 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$NAME: 2-(4-(4-METHOXYPHENYL)-6-PHENYL-2-PYRIMIDINYLAMINO)BENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H19N3O3
CH$EXACT_MASS: 397.14264
CH$SMILES: COc(c4)ccc(c4)c(n1)cc(c(c3)cccc3)nc(Nc(c2)c(ccc2)C(O)=O)1
CH$IUPAC: InChI=1S/C24H19N3O3/c1-30-18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)26-24(27-22)25-20-10-6-5-9-19(20)23(28)29/h2-15H,1H3,(H,28,29)(H,25,26,27)
CH$LINK: INCHIKEY HJJTWZSYYYGSQH-UHFFFAOYSA-N
AC$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-3209000000-d6cb5c284b01f9ca6b4c
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  39 2.7 27
  43 1.5 15
  44 1.3 13
  45 0.19 2
  50 1.3 13
  51 3.5 35
  63 5.4 54
  64 0.28 3
  65 3.2 32
  69 1.9 19
  75 2.2 22
  76 0.36 4
  77 14.1 141
  78 2.1 21
  88 1.8 18
  89 0.62 6
  90 7.9 79
  91 2.6 26
  92 2.6 26
  101 0.16 2
  102 5.4 54
  103 4.7 47
  104 4.7 47
  115 0.21 2
  116 2.8 28
  117 3.3 33
  118 2.7 27
  119 0.15 2
  128 2.7 27
  129 2.3 23
  132 2.1 21
  133 0.22 2
  134 1.8 18
  141 1.1 11
  143 1.3 13
  144 0.28 3
  145 2.1 21
  146 1.3 13
  159 1.8 18
  165 0.22 2
  176 1.9 19
  177 1.6 16
  178 1.8 18
  190 0.27 3
  191 1.3 13
  217 1.3 13
  218 1.9 19
  219 0.32 3
  220 1.6 16
  221 1.5 15
  244 1.3 13
  245 0.13 1
  261 1.8 18
  306 1.3 13
  307 5.9 59
  308 1.23 12
  309 11 110
  310 3.2 32
  320 1.1 11
  337 0.35 4
  338 1.6 16
  351 5.4 54
  352 99.99 999
  353 3.61 36
  354 7.9 79
  355 1.3 13
  378 2.1 21
  379 0.46 5
  396 1.6 16
  397 11.7 117
  398 4 40
//
