ACCESSION: MSBNK-EPA-ENTACT_AGILENT000370
RECORD_TITLE: Dibutyl nonanedioate; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Dibutyl nonanedioate
CH$NAME: DTXSID5044815
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₂O₄
CH$EXACT_MASS: 300.23005951
CH$SMILES: CCCCOC(=O)CCCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3
CH$LINK: CAS 2917-73-9
CH$LINK: INCHIKEY RISLXYINQFKFRL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18016

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 301.2373359617
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00ba-6900000000-505649e291e7e52ee787
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.038577 1.875425 18
  43.017841 5.115632 51
  55.017841 1.688438 16
  55.054227 19.208252 191
  57.033491 1.046204 10
  57.069877 9.500168 94
  67.054227 8.610949 86
  69.033491 5.174722 51
  69.069877 3.510252 35
  79.054227 4.924602 49
  81.069877 6.669925 66
  83.049141 1.664628 16
  83.085527 24.484658 244
  85.064791 1.509753 15
  93.069877 5.282753 52
  97.101177 74.105789 740
  97.143436 1.380458 13
  101.096091 1.120081 11
  107.085527 23.566793 235
  109.101177 4.842708 48
  111.080441 2.028967 20
  125.096091 100.000002 999
  125.132477 1.758761 17
  135.080441 12.882526 128
  143.106656 12.978267 129
  153.091006 13.275181 132
  171.101571 54.197047 541
  227.164171 2.180599 21
//