ACCESSION: MSBNK-JEOL_Ltd-JEL00024
RECORD_TITLE: IRGANOX 1330; 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$NAME: IRGANOX 1330
CH$NAME: 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₅₄H₇₈O₃
CH$EXACT_MASS: 774.59510
CH$SMILES: c(c(C(C)(C)C)4)c(cc(C(C)(C)C)c4O)Cc(c(C)1)c(C)c(Cc(c3)cc(C(C)(C)C)c(c3C(C)(C)C)O)c(C)c(Cc(c2)cc(C(C)(C)C)c(c2C(C)(C)C)O)1
CH$IUPAC: InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3
CH$LINK: INCHIKEY VSAWBBYYMBQKIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6027428
CH$LINK: PUBCHEM CID:74370

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 797.58432

PK$SPLASH: splash10-00di-9000000000-dcce3b008556865be053
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  22.99632 9339117 999
  29.07834 20152 2
  39.05681 6106 1
  41.00397 19227 2
  57.11767 255649 27
  105.34484 9179 1
  157.21135 10482 1
  163.27152 9217 1
  203.21568 15956 2
  219.20791 82417 9
  781.24623 80654 9
  782.42844 55919 6
//