MassBank Record: JEL00023



 IRGANOX 1035; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00023
RECORD_TITLE: IRGANOX 1035; 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$NAME: IRGANOX 1035 CH$NAME: 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C38H58O6S CH$EXACT_MASS: 642.39541 CH$SMILES: c(c1O)(C(C)(C)C)cc(CCC(OCCSCCOC(CCc(c2)cc(c(c(C(C)(C)C)2)O)C(C)(C)C)=O)=O)cc1C(C)(C)C CH$IUPAC: InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3 CH$LINK: INCHIKEY VFBJXXJYHWLXRM-UHFFFAOYSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 665.38463
PK$SPLASH: splash10-00di-9000000000-ba96ffdaca72b913829d PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 23.00524 5413662 999 29.1165 12454 2 41.06646 36738 7 43.08872 11421 2 53.06065 23934 4 55.15504 19976 4 57.13303 179311 33 67.09774 23519 4 87.14831 56405 10 133.25171 14032 3 175.10925 15245 3 187.14995 20830 4 189.08108 21458 4 201.20779 22272 4 203.1075 81888 15 217.14332 10103 2 219.15212 340478 63 231.19446 23783 4 249.36067 15023 3 256.29184 24079 4 327.30315 23627 4 359.13675 10484 2 360.2185 43518 8 387.27474 56986 11 616.47997 19147 4 //