ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011203
RECORD_TITLE: PHENYLISOCYANATE-CYCLICTRIMER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SAWADA M, THE INST. OF SCIENTIFIC AND INDUSTRIALRESEARCH OSAKA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: PHENYLISOCYANATE-CYCLICTRIMER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₅N₃O₃
CH$EXACT_MASS: 357.11134
CH$SMILES: c(c4)ccc(c4)N(C(=O)1)C(=O)N(c(c3)cccc3)C(=O)N(c(c2)cccc2)1
CH$IUPAC: InChI=1S/C21H15N3O3/c25-19-22(16-10-4-1-5-11-16)20(26)24(18-14-8-3-9-15-18)21(27)23(19)17-12-6-2-7-13-17/h1-15H
CH$LINK: INCHIKEY YEACGXMAEGBJSM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50170489

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-066r-7904000000-0de98e602c0b4482c406
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39 2.4 24
  40 6.8 68
  41 3.7 37
  43 3.5 35
  44 11.6 116
  51 2.6 26
  55 2 20
  57 3.1 31
  63 2.6 26
  64 8.8 88
  65 3.1 31
  69 3.1 31
  70 1.3 13
  71 1.4 14
  77 3.8 38
  81 1.4 14
  90 2.2 22
  91 27.9 279
  92 2.6 26
  93 1.8 18
  119 99.99 999
  120 10.5 105
  145 1.5 15
  149 2 20
  237 2 20
  238 3.8 38
  357 40.2 402
  358 13.8 138
//