ACCESSION: MSBNK-Athens_Univ-AU507710
RECORD_TITLE: Trimethylolpropane trimethacrylate; GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 18.218 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 253.1429
MS$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$SPLASH: splash10-0159-8900000000-ad484a5c6ef229c77ee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0026 C3HO+ 1 53.0022 6.91
  53.0389 C4H5+ 1 53.0386 6.7
  55.0544 C4H7+ 1 55.0542 2.47
  65.0383 C5H5+ 1 65.0386 -4.8
  66.0458 C5H6+ 1 66.0464 -9.52
  67.0543 C5H7+ 1 67.0542 1.48
  68.0258 C4H4O+ 1 68.0257 1.4
  69.0328 C4H5O+ 1 69.0335 -10.69
  71.0496 C4H7O+ 1 71.0491 5.99
  79.0537 C6H7+ 1 79.0542 -6.63
  80.0624 C6H8+ 1 80.0621 4.66
  81.0692 C6H9+ 1 81.0699 -8
  82.0767 C6H10+ 1 82.0777 -12
  91.054 C7H7+ 1 91.0542 -2.89
  93.0691 C7H9+ 1 93.0699 -7.92
  95.0478 C6H7O+ 1 95.0491 -13.69
  97.0653 C6H9O+ 1 97.0648 5.59
  98.0723 C6H10O+ 1 98.0726 -3.63
  105.0704 C8H9+ 1 105.0699 4.6
  108.0576 C7H8O+ 1 108.057 5.77
  109.0663 C7H9O+ 1 109.0648 13.63
  115.0547 C9H7+ 1 115.0542 4.36
  117.0708 C9H9+ 1 117.0699 8.25
  119.0846 C9H11+ 1 119.0855 -8.11
  121.0267 C7H5O2+ 1 121.0284 -14.37
  121.0652 C8H9O+ 1 121.0648 3.57
  121.102 C9H13+ 1 121.1012 6.55
  123.0418 C7H7O2+ 1 123.0441 -18.21
  123.0786 C8H11O+ 1 123.0804 -14.72
  125.0603 C7H9O2+ 1 125.0597 4.71
  126.068 C7H10O2+ 1 126.0675 3.85
  130.0772 C10H10+ 1 130.0777 -3.95
  131.0859 C10H11+ 1 131.0855 2.59
  133.0647 C9H9O+ 1 133.0648 -0.58
  134.0699 C9H10O+ 1 134.0726 -19.95
  134.0812 C2H14O6+ 1 134.0785 20.17
  135.0453 C8H7O2+ 1 135.0441 9.05
  136.0532 C8H8O2+ 1 136.0519 9.6
  147.0805 C10H11O+ 1 147.0804 0.7
  148.0873 C10H12O+ 1 148.0883 -6.47
  149.0962 C10H13O+ 1 149.0961 0.78
  153.0573 C8H9O3+ 1 153.0546 17.22
  155.0345 C7H7O4+ 1 155.0339 3.7
  161.0605 C10H9O2+ 1 161.0597 5.11
  175.0756 C11H11O2+ 1 175.0754 1.19
  176.0832 C11H12O2+ 1 176.0832 -0.05
  179.0697 C10H11O3+ 1 179.0703 -3.18
  185.1133 C10H17O3+ 1 185.1172 -21.44
  193.087 C11H13O3+ 1 193.0859 5.51
  253.1439 C14H21O4+ 1 253.1434 1.85
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0026 212 21
  53.0389 508 52
  55.0544 388 39
  65.0383 196 20
  66.0458 168 17
  67.0543 376 38
  68.0258 236 24
  69.0328 9748 999
  71.0496 132 13
  79.0537 1524 156
  80.0624 196 20
  81.0692 1276 130
  82.0767 104 10
  91.054 144 14
  93.0691 108 11
  95.0478 136 13
  97.0653 116 11
  98.0723 232 23
  105.0704 232 23
  108.0576 224 22
  109.0663 144 14
  115.0547 136 13
  117.0708 116 11
  119.0846 488 50
  121.0267 144 14
  121.0652 104 10
  121.102 336 34
  123.0418 112 11
  123.0786 108 11
  125.0603 228 23
  126.068 104 10
  130.0772 172 17
  131.0859 600 61
  133.0647 5416 555
  134.0699 808 82
  134.0812 132 13
  135.0453 172 17
  136.0532 168 17
  147.0805 2484 254
  148.0873 672 68
  149.0962 588 60
  153.0573 100 10
  155.0345 100 10
  161.0605 1492 152
  175.0756 252 25
  176.0832 564 57
  179.0697 112 11
  185.1133 104 10
  193.087 280 28
  253.1439 116 11
//