ACCESSION: MSBNK-EPA-ENTACT_AGILENT000321
RECORD_TITLE: Acetyltriethyl citrate; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-0900000000-e3c32b961cd0200466f1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.017841 2.992346 29
  115.038971 7.440224 74
  129.018235 2.794219 27
  139.002585 21.651123 216
  157.01315 3.83282 38
  157.049535 100.000003 999
  157.101177 3.657102 36
  157.122306 2.041045 20
  167.033885 6.507705 65
  185.04445 7.718056 77
  203.0914 3.895642 38
  213.07575 2.19489 21
//