ACCESSION: MSBNK-NILU-NL0040
RECORD_TITLE: Bis(4-methyl-2-pentyl) phthalate; GC-EI-FT; MS; Positive
DATE: 2024.08.05
AUTHORS: MILK, NILU
LICENSE: CC BY
COPYRIGHT: MILK, NILU

CH$NAME: Bis(4-methyl-2-pentyl) phthalate
CH$NAME: bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: Non-Natural Product; Phthalate
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.214409
CH$SMILES: CC(C)CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC(C)C
CH$IUPAC: InChI=1S/C20H30O4/c1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3

AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap
AC$INSTRUMENT_TYPE: GC-EI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: KOVATS_RTI 2059

MS$FOCUSED_ION: BASE_PEAK 149.02344

PK$SPLASH: splash10-0002-0900000000-e973be12f76c199492fe
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  104.0257 372359 13
  105.03365 401002 14
  121.02855 572860 20
  122.03618 486931 17
  149.02344 28614357 999
  150.02673 2463298 86
  150.03107 544217 19
  151.03012 57286 2
  151.03447 57286 2
  167.03389 5728600 200
  168.03735 515574 18
  251.12776 343716 12
//