ACCESSION: MSBNK-BAFG-CSL23111016199
RECORD_TITLE: Ethylene Terephthalate Cyclic Trimer; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ethylene Terephthalate Cyclic Trimer
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₃₀H₂₄O₁₂
CH$EXACT_MASS: 576.1268
CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC=C(C=C4)C(=O)O1
CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2
CH$LINK: CAS 7441-32-9
CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.542 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 577.1341
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0900000000-076af48347cfbeb25a8e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.038 7.1 123
  75.0224 0.7 12
  93.0322 1.5 26
  103.0164 1.1 19
  103.0544 0.6 10
  104.0249 1.5 26
  105.0339 0.8 13
  121.0276 9.2 160
  147.045 1.6 27
  149.0233 57.4 999
  175.0375 0.9 15
  193.0491 19.7 342
  225.0536 1 17
  297.0386 1 17
//