ACCESSION: MSBNK-EPA-ENTACT_AGILENT002018
RECORD_TITLE: Butyryl trihexyl citrate; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Butyryl trihexyl citrate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₅₀O₈
CH$EXACT_MASS: 514.3505685734
CH$SMILES: CCCC(=O)OC(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)C(=O)OCCCCCC
CH$IUPAC: InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
CH$LINK: CAS 82469-79-2
CH$LINK: INCHIKEY GWVUTNGDMGTPFE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:133914

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$FOCUSED_ION: PRECURSOR_M/Z 515.3578450251
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-08mr-9771000000-cf1aa0c8e539932b6481
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43.017841 3.417795 34
  43.054227 21.669984 216
  57.069877 9.570978 95
  71.049141 66.875601 668
  85.101177 34.589171 345
  89.059706 9.649986 96
  119.085527 3.307234 33
  129.018235 49.848412 497
  130.02606 2.209637 22
  139.002585 19.241221 192
  151.075356 2.01819 20
  157.01315 50.896289 508
  171.137956 1.102962 11
  213.07575 1.542762 15
  213.112135 100.000004 999
  213.163777 1.591912 15
  231.1227 1.206982 12
  241.10705 7.408875 74
  245.065579 4.689641 46
  315.216601 16.342204 163
  325.20095 1.10123 11
  363.252986 1.962772 19
//