ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003550
RECORD_TITLE: 6-(4-HYDROXY-3,5-TERT-BUTYL-ANILINE)2,4-BIS(N-OCTYLTHIO)1,3,5-TRIAZINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 6-(4-HYDROXY-3,5-TERT-BUTYL-ANILINE)2,4-BIS(N-OCTYLTHIO)1,3,5-TRIAZINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₅₆N₄OS₂
CH$EXACT_MASS: 588.38955
CH$SMILES: S(CCCCCCCC)c(n2)nc(nc(SCCCCCCCC)2)Nc(c1)cc(c(O)c1C(C)(C)C)C(C)(C)C
CH$IUPAC: InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
CH$LINK: INCHIKEY QRLSTWVLSWCGBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1052662

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052u-9020150000-8e09ee6b181e008b69b2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  29 25.8 258
  41 50.29 503
  43 62.09 621
  55 29.02 290
  57 99.99 999
  69 19.22 192
  71 13.59 136
  119 9.12 91
  175 2.92 29
  231 12.81 128
  233 4.79 48
  234 2.33 23
  246 2.47 25
  247 5.63 56
  248 3.41 34
  250 2.66 27
  272 9.83 98
  273 10.19 102
  274 2.44 24
  275 4.66 47
  289 9.25 93
  290 6.13 61
  306 4.84 48
  332 7.33 73
  359 2.29 23
  364 12.7 127
  378 3.83 38
  418 3.12 31
  419 2.17 22
  471 4.8 48
  475 4.19 42
  476 23.4 234
  477 9.7 97
  478 3.21 32
  490 5.67 57
  503 5.77 58
  531 7.88 79
  541 10.62 106
  542 2.98 30
  545 3.59 36
  573 3.52 35
  587 7.71 77
  588 96.63 966
  589 36.83 368
  590 16.06 161
  591 4.37 44
//