ACCESSION: MSBNK-Athens_Univ-AU507706
RECORD_TITLE: Trimethylolpropane trimethacrylate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5077

CH$NAME: Trimethylolpropane trimethacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₈H₂₆O₆
CH$EXACT_MASS: 338.1729
CH$SMILES: CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C
CH$IUPAC: InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3
CH$LINK: CAS 3290-92-4
CH$LINK: CHEBI 35029
CH$LINK: KEGG C14538
CH$LINK: PUBCHEM CID:18689
CH$LINK: INCHIKEY OKKRPWIIYQTPQF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17649

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.229 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 253.1416
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1724
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0udr-0097000000-efd31022a1b020fced9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0339 C4H5O+ 1 69.0335 5.56
  148.09 C10H12O+ 1 148.0883 11.47
  176.0849 C11H12O2+ 1 176.0832 9.89
  185.1206 C10H17O3+ 1 185.1172 18.13
  240.1363 C13H20O4+ 1 240.1356 3.02
  252.1366 C14H20O4+ 1 252.1356 3.74
  253.142 C14H21O4+ 1 253.1434 -5.7
  254.1282 C17H18O2+ 1 254.1301 -7.66
  254.1455 C14H22O4+ 1 254.1513 -22.67
  255.1224 C13H19O5+ 1 255.1227 -1.28
  310.1765 C17H26O5+ 1 310.1775 -3.26
  320.1641 C18H24O5+ 1 320.1618 7.17
  337.1645 C18H25O6+ 1 337.1646 -0.11
  338.1718 C18H26O6+ 1 338.1724 -1.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0339 1008 8
  148.09 1496 13
  176.0849 1084 9
  185.1206 856 7
  240.1363 816 7
  252.1366 1264 11
  253.142 113008 999
  254.1282 5724 50
  254.1455 8524 75
  255.1224 636 5
  310.1765 32400 286
  320.1641 1908 16
  337.1645 2516 22
  338.1718 69164 611
//