MassBank Record: JEL00025



 IRGANOX 3114; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00025
RECORD_TITLE: IRGANOX 3114; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (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
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 //