ACCESSION: MSBNK-EPA-ENTACT_AGILENT000323
RECORD_TITLE: Bis(3,5,5-trimethylhexyl) phthalate; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Bis(3,5,5-trimethylhexyl) phthalate
CH$NAME: DTXSID0057889
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₂O₄
CH$EXACT_MASS: 418.308309829
CH$SMILES: CC(C)(C)C[C@@H](C)CCOC(=O)C1=CC=CC=C1C(=O)OCC[C@@H](C)CC(C)(C)C
CH$IUPAC: InChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3/t19-,20+
CH$LINK: CAS 14103-61-8
CH$LINK: INCHIKEY GDJOUZYAIHWDCA-BGYRXZFFSA-N
CH$LINK: PUBCHEM CID:121232779

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 419.3155862807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00dr-9200000000-1d800028b84002963d8f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.054227 4.326911 43
  57.069877 28.868013 288
  71.085527 99.999998 999
  85.101177 69.17819 691
  127.148127 30.131452 301
  149.02332 33.525128 334
  167.033885 3.56148 35
  275.164171 9.304069 92
  293.174736 10.000531 99
  419.315586 12.152187 121
//