ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005084
RECORD_TITLE: 2-(4-(4-PHENOXYPHENYL)-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$NAME: 2-(4-(4-PHENOXYPHENYL)-6-PHENYL-2-PYRIMIDINYLAMINO)BENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H23N3O3
CH$EXACT_MASS: 473.17394
CH$SMILES: c(c(n4)cc(nc4Nc(c5)c(ccc5)C(=O)OC)c(c3)cccc3)(c1)ccc(Oc(c2)cccc2)c1
CH$IUPAC: InChI=1S/C30H23N3O3/c1-35-29(34)25-14-8-9-15-26(25)31-30-32-27(21-10-4-2-5-11-21)20-28(33-30)22-16-18-24(19-17-22)36-23-12-6-3-7-13-23/h2-20H,1H3,(H,31,32,33)
CH$LINK: INCHIKEY JMGBAYVRYXIYQR-UHFFFAOYSA-N
AC$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: splash10-03di-1000900000-2b5bd784e8808be722c5
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  32 11.1 111
  44 1.3 13
  51 1.4 14
  77 0.56 6
  78 1 10
  90 2.2 22
  102 1.1 11
  116 0.1 1
  117 1.3 13
  129 1.1 11
  145 1.5 15
  165 0.11 1
  207 1.5 15
  220 2.2 22
  307 1.3 13
  308 0.2 2
  309 1.8 18
  318 1.3 13
  319 1.7 17
  320 0.38 4
  321 3.6 36
  337 1.1 11
  412 2.9 29
  413 0.61 6
  414 99.99 999
  415 28.2 282
  416 4.4 44
  440 0.56 6
  441 2.4 24
  442 2.2 22
  472 3.2 32
  473 2.4 24
  474 7.8 78
  475 1.3 13
//
