ACCESSION: MSBNK-BAFG-CSL23111016194
RECORD_TITLE: Ethylene Terephthalate Cyclic Trimer; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0002-0900000000-05003b1202b4774cee63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0378 6.2 114
  93.0328 1.1 20
  104.024 1.3 23
  105.0317 0.6 11
  121.0283 9.2 169
  131.048 0.5 9
  147.0427 1.2 22
  148.0523 1 18
  149.0236 54.2 999
  153.0681 0.6 11
  175.0382 1 18
  191.0703 0.6 11
  193.0496 21.7 399
  219.063 0.8 14
  225.0545 1.2 22
  269.0461 1 18
  297.0391 1 18
  313.072 1.6 29
  341.0656 2.8 51
  385.0959 1 18
//