ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006082
RECORD_TITLE: TRIMELLITIC ACID TRI-2-ETHYLHEXYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: TRIMELLITIC ACID TRI-2-ETHYLHEXYL ESTER
CH$NAME: TRIS(2-ETHYLHEXYL) TRIMELLITATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₅₄O₆
CH$EXACT_MASS: 546.39204
CH$SMILES: O=C(c(c1C(OCC(CCCC)CC)=O)ccc(c1)C(OCC(CCCC)CC)=O)OCC(CCCC)CC
CH$IUPAC: InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
CH$LINK: INCHIKEY KRADHMIOFJQKEZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9026265

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-1209100000-645c0def92a0bd68ad51
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57 3.04 30
  70 5.1 51
  71 5.6 56
  83 3.15 32
  84 2.03 20
  112 13.19 132
  113 14.51 145
  114 1.2 12
  193 12.43 124
  194 2.68 27
  211 9.22 92
  212 1.03 10
  305 99.99 999
  306 20.77 208
  307 3.19 32
  323 31.24 312
  324 5.85 59
  417 2.62 26
  418 1.02 10
  435 20.28 203
  436 5.49 55
  437 1.04 10
  546 1.19 12
  547 0.33 3
//