ACCESSION: MSBNK-EPA-ENTACT_AGILENT000320
RECORD_TITLE: Acetyltriethyl citrate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Acetyltriethyl citrate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₂O₈
CH$EXACT_MASS: 318.1314676802
CH$SMILES: CC(=O)OC(CC(=O)OCC)(CC(=O)OCC)C(=O)OCC
CH$IUPAC: InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
CH$LINK: CAS 77-89-4
CH$LINK: INCHIKEY WEAPVABOECTMGR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6504

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$FOCUSED_ION: PRECURSOR_M/Z 319.1387441319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0296-7900000000-a0f7d3bb7ac736f03e65
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  29.038577 2.034145 20
  41.038577 1.420488 14
  43.017841 100.000003 999
  43.054227 10.494597 104
  68.997106 39.952908 399
  85.028406 1.395268 13
  87.00767 3.133341 31
  111.00767 58.350654 582
  115.038971 63.770878 637
  115.075356 1.19791 11
  129.018235 8.716824 87
  139.002585 45.568621 455
  157.049535 16.151536 161
//