ACCESSION: MSBNK-EPA-ENTACT_AGILENT002019
RECORD_TITLE: Butyryl trihexyl citrate; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0401-4379600000-2ca24167eece3ed0a680
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.054227 8.387165 83
  71.049141 61.581793 615
  71.085527 1.098237 10
  85.101177 21.985555 219
  89.059706 7.456201 74
  129.018235 12.546797 125
  139.002585 7.552026 75
  157.01315 54.184769 541
  213.112135 43.048616 430
  231.1227 1.138104 11
  241.10705 53.735382 536
  245.065579 57.294293 572
  246.067531 1.219874 12
  259.117615 1.184276 11
  297.206036 1.096645 10
  315.216601 83.470161 833
  315.289372 1.347646 13
  316.218552 1.107953 11
  325.20095 14.629608 146
  329.15948 85.182685 850
  329.226377 1.36206 13
  330.161431 1.13033 11
  343.211515 1.142704 11
  385.258465 1.239821 12
  413.25338 99.999999 999
  413.326151 1.496976 14
  414.261205 1.302434 13
  445.31598 32.175966 321
  515.357845 14.860748 148
//