MassBank Record: JEL00023

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IRGANOX 1035; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JEL00023
RECORD_TITLE: IRGANOX 1035; 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$NAME: IRGANOX 1035
CH$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$EXACT_MASS: 642.3954099999999698411556892096996307373046875
CH$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: COMPTOX DTXSID7028011
CH$LINK: INCHIKEY VFBJXXJYHWLXRM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:64883

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
//