ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005072
RECORD_TITLE: 2,4',6'-TRICHLORO-6-PHENYL-4,5'-BIPYRIMIDINE; 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$NAME: 2,4',6'-TRICHLORO-6-PHENYL-4,5'-BIPYRIMIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₇Cl₃N₄
CH$EXACT_MASS: 335.97363
CH$SMILES: c(c3)ccc(c3)c(n2)cc(nc(Cl)2)c(c(Cl)1)c(Cl)ncn1
CH$IUPAC: InChI=1S/C14H7Cl3N4/c15-12-11(13(16)19-7-18-12)10-6-9(20-14(17)21-10)8-4-2-1-3-5-8/h1-7H
CH$LINK: INCHIKEY XCTTWVSSTMNUNV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20348138

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$SPLASH: splash10-000i-1239000000-1e2191e6155e869218d9
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  51 5.9 59
  52 4.3 43
  63 1.8 18
  64 0.18 2
  75 3.1 31
  77 12.8 128
  78 7.2 72
  83 0.14 1
  84 1.8 18
  85 1.4 14
  86 1.7 17
  87 0.15 2
  88 1 10
  89 1.9 19
  94.5 1.6 16
  95.5 0.12 1
  101 2.8 28
  102 6.8 68
  103 6.4 64
  104 0.31 3
  106 7.7 77
  106.5 2.2 22
  107 1.2 12
  107.5 0.19 2
  110 1.7 17
  111 1.8 18
  112 1.1 11
  119.5 0.44 4
  120 1.7 17
  120.5 4.7 47
  121 1.3 13
  127 0.2 2
  128 7.5 75
  129 10 100
  130 4.9 49
  137 0.49 5
  137.5 3.4 34
  138 6.6 66
  138.5 3.9 39
  139 0.32 3
  151 1.8 18
  151.5 1 10
  152 1.4 14
  153 0.13 1
  154.5 1.1 11
  169 2.1 21
  170 1.2 12
  171 0.13 1
  172 2.1 21
  173 1.6 16
  174 1.4 14
  177 0.26 3
  178 2.9 29
  179 1.6 16
  186 1 10
  189 0.11 1
  199 1.6 16
  201 1 10
  203 1.2 12
  204 0.37 4
  212 1 10
  213 2.9 29
  238 6.1 61
  239 0.17 2
  240 6.3 63
  241 1.1 11
  242 1.5 15
  265 0.32 3
  266 2.4 24
  267 1.2 12
  274 55.3 553
  275 1.22 12
  276 36.1 361
  277 8.2 82
  278 6.8 68
  279 0.13 1
  301 46.1 461
  302 8.2 82
  303 30.5 305
  304 0.53 5
  305 5.3 53
  335 1.2 12
  336 99.99 999
  337 1.97 20
  338 97.4 974
  339 18.4 184
  340 35.3 353
  342 4.2 42
//