MassBank Record: JEL00026



 IRGANOX 1098; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00026
RECORD_TITLE: IRGANOX 1098; 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$NAME: IRGANOX 1098 CH$NAME: 3,3'-Bis(3,5-di-tert-butyl-4-hydroxyphenyl)-N,N'-hexamethylenedipropionamide CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C40H64N2O4 CH$EXACT_MASS: 636.48661 CH$SMILES: C(CCCCNC(CCc(c2)cc(C(C)(C)C)c(O)c(C(C)(C)C)2)=O)CNC(CCc(c1)cc(C(C)(C)C)c(O)c(C(C)(C)C)1)=O CH$IUPAC: InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44) CH$LINK: INCHIKEY OKOBUGCCXMIKDM-UHFFFAOYSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 659.47583
PK$SPLASH: splash10-00di-9001001000-44ab3f2cd334ac9f0951 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 23.01906 10948519 999 23.59974 19082 2 29.11009 62642 6 41.11822 81470 7 43.14758 28008 3 52.0668 46147 4 55.11708 32743 3 57.1633 121342 11 66.07133 75054 7 67.09877 26290 2 81.13741 337296 31 95.14508 195808 18 108.17816 72878 7 109.17378 49122 4 117.23359 34004 3 122.20841 91700 8 136.23756 32802 3 137.22042 30062 3 147.24883 41230 4 150.22665 50391 5 203.15132 72270 7 217.28112 29118 3 219.25457 112032 10 255.21339 16629 2 256.26041 81831 7 257.31701 36914 3 270.25116 43036 4 298.26884 26466 2 299.23652 22821 2 312.29086 35146 3 313.33231 252077 23 326.3149 490898 45 340.32992 236541 22 354.33773 154555 14 368.38141 389483 36 382.38816 60851 6 397.42812 112095 10 425.37636 66445 6 453.43392 33986 3 559.31611 31231 3 573.25246 43291 4 587.22557 102146 9 601.13821 161931 15 615.10839 276593 25 627.13482 55221 5 629.17641 283195 26 641.30295 108955 10 643.32075 940709 86 //