ACCESSION: MSBNK-JEOL_Ltd-JEL00025
RECORD_TITLE: IRGANOX 3114; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: IRGANOX 3114
CH$NAME: Tris(3,5-di-tert-butyl-4-hydroxybenzyl) isocyanurate
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₄₈H₆₉N₃O₆
CH$EXACT_MASS: 783.51864
CH$SMILES: CC(C)(C)c(c1)c(c(C(C)(C)C)cc(CN(C(=O)2)C(=O)N(Cc(c4)cc(C(C)(C)C)c(c(C(C)(C)C)4)O)C(=O)N(Cc(c3)cc(C(C)(C)C)c(c(C(C)(C)C)3)O)2)1)O
CH$IUPAC: InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
CH$LINK: INCHIKEY VNQNXQYZMPJLQX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0027935
CH$LINK: PUBCHEM CID:93115

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 806.50786

PK$SPLASH: splash10-00di-9240010000-077c327ed1e82d1e3252
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  22.99484 3588028 999
  29.04845 11345 3
  29.18408 12625 4
  41.03594 22401 6
  41.14847 33747 9
  43.10237 8659 2
  52.02144 11305 3
  55.15227 15108 4
  57.18723 63419 18
  66.0908 61264 17
  69.15537 9379 3
  91.12892 27258 8
  117.23273 8713 2
  119.32869 24835 7
  121.25073 20784 6
  131.13666 10763 3
  133.12961 14386 4
  135.24868 12267 3
  145.22787 23188 6
  147.22341 13247 4
  149.21383 8075 2
  152.14536 845556 235
  161.28832 44335 12
  163.2384 19222 5
  164.1303 28172 8
  175.36698 11049 3
  187.17011 29069 8
  189.24382 28133 8
  201.11278 11658 3
  203.18542 260406 73
  204.09312 12628 4
  205.09036 13591 4
  217.2216 143310 40
  218.26185 14230 4
  219.20757 1381483 385
  225.09533 24246 7
  241.1406 142912 40
  256.20916 25439 7
  260.18897 43110 12
  354.39495 14192 4
  369.22396 21897 6
  370.18811 177291 49
  588.39058 508725 142
//