ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003551
RECORD_TITLE: OCTADECYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE; 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$NAME: OCTADECYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₆₂O₃
CH$EXACT_MASS: 530.46990
CH$SMILES: C(CCCCCCCCCOC(=O)CCc(c1)cc(c(c1C(C)(C)C)O)C(C)(C)C)CCCCCCCC
CH$IUPAC: InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
CH$LINK: INCHIKEY SSDSCDGVMJFTEQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8027456

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$SPLASH: splash10-0aou-9110040000-ebed9d9c1013daf93fbb
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  29 11.44 114
  41 23.36 234
  43 47.73 477
  55 30.28 303
  56 2.16 22
  57 99.99 999
  58 4.19 42
  69 19.6 196
  71 13.21 132
  83 10.28 103
  85 5.78 58
  97 5.58 56
  147 12.46 125
  149 6.89 69
  161 5.53 55
  163 4.69 47
  167 2.42 24
  187 2.73 27
  189 6.41 64
  203 9.49 95
  207 3.06 31
  217 4.03 40
  219 26.83 268
  220 4.39 44
  232 4.3 43
  263 3.57 36
  278 3.99 40
  501 7.77 78
  515 33.93 339
  516 13.25 133
  517 2.81 28
  530 35.39 354
  531 25.91 259
  532 5.52 55
//