ACCESSION: MSBNK-BAFG-CSL23111016192
RECORD_TITLE: Ethylene Terephthalate Cyclic Trimer; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0005-0903000000-2920f3abf106e4b7e7b6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0381 2.8 37
  121.0269 5.2 70
  149.0233 74.2 999
  175.0389 2.5 33
  177.0543 1 13
  191.0689 1.2 16
  193.0497 27.3 367
  219.0638 2.6 35
  269.0446 1.5 20
  297.0405 2.8 37
  313.0707 3.2 43
  325.0724 1.9 25
  341.067 17.4 234
  385.0921 26 350
  533.1095 0.9 12
//