ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004871
RECORD_TITLE: 2-(4-BROMOPHENYL)-2-OXOETHYL 12-(TERT-BUTYLDIMETHYLSILOXY)OCTADEC-9(Z)-ENOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 2-(4-BROMOPHENYL)-2-OXOETHYL 12-(TERT-BUTYLDIMETHYLSILOXY)OCTADEC-9(Z)-ENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₅₃BrO₄Si
CH$EXACT_MASS: 608.28965
CH$SMILES: C([Si](C)(C)OC(CC=CCCCCCCCC(OCC(c(c1)ccc(c1)Br)=O)=O)CCCCCC)(C)(C)C
CH$IUPAC: InChI=1S/C32H53BrO4Si/c1-7-8-9-16-19-29(37-38(5,6)32(2,3)4)20-17-14-12-10-11-13-15-18-21-31(35)36-26-30(34)27-22-24-28(33)25-23-27/h14,17,22-25,29H,7-13,15-16,18-21,26H2,1-6H3/b17-14-
CH$LINK: INCHIKEY SZHCEEWTBBCSDO-VKAVYKQESA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-004i-0030900000-5d88b11411550a8ddc94
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  73 1.15 12
  133 2.14 21
  199 1.71 17
  201 2.13 21
  215 1.55 16
  217 1.14 11
  229 19.29 193
  230 4.19 42
  231 0.91 9
  245 1.93 19
  263 54.13 541
  264 9.49 95
  265 1.35 14
  281 3.67 37
  301 1.41 14
  399 4.49 45
  400 1.33 13
  459 0.81 8
  475 1.73 17
  477 99.99 999
  478 28.87 289
  479 98.38 984
  480 29.39 294
  481 4.78 48
  493 1.08 11
  495 0.88 9
  515 1.37 14
  517 1.7 17
  519 0.86 9
  551 5.14 51
  552 1.84 18
  553 5.32 53
  554 1.68 17
  607 1.32 13
  610 3.86 39
  611 1.73 17
  612 3.25 33
  613 1.57 16
//