ACCESSION: MSBNK-EPA-ENTACT_AGILENT002020
RECORD_TITLE: Butyryl trihexyl citrate; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-002o-9700000000-62ec5c631952b7b43f36
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.038577 4.245565 42
  43.017841 29.26001 292
  43.054227 85.722162 856
  43.075356 2.294789 22
  57.069877 10.459496 104
  68.997106 4.096811 40
  71.049141 54.902597 548
  71.085527 1.134982 11
  85.101177 14.201193 141
  89.059706 12.331658 123
  111.00767 29.348556 293
  129.018235 99.999998 999
  139.002585 49.805849 497
  147.0288 1.530301 15
  157.01315 3.541945 35
  213.112135 3.495068 34
//