MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006082
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
//