ACCESSION: MSBNK-Athens_Univ-AU507708
RECORD_TITLE: Trimethylolpropane trimethacrylate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 18.217 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 253.1427
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$SPLASH: splash10-0uxr-5390000000-c40494cb44d85f7c713d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -4.11
68.0257 C4H4O+ 1 68.0257 0.49
69.0324 C4H5O+ 1 69.0335 -15.59
79.054 C6H7+ 1 79.0542 -3.31
81.0689 C6H9+ 1 81.0699 -12.37
98.0715 C6H10O+ 1 98.0726 -11.26
99.0792 C6H11O+ 1 99.0804 -12.73
108.0585 C7H8O+ 1 108.057 14.14
121.1012 C9H13+ 1 121.1012 0.01
125.0597 C7H9O2+ 1 125.0597 0.26
126.0667 C7H10O2+ 1 126.0675 -6.34
131.086 C10H11+ 1 131.0855 3.6
133.064 C9H9O+ 1 133.0648 -5.76
134.0697 C9H10O+ 1 134.0726 -21.45
147.0809 C10H11O+ 1 147.0804 3.4
148.0879 C10H12O+ 1 148.0883 -2.63
149.0957 C10H13O+ 1 149.0961 -2.56
153.0549 C8H9O3+ 1 153.0546 2.01
161.0612 C10H9O2+ 1 161.0597 9.38
167.1066 C10H15O2+ 1 167.1067 -0.51
175.0789 C11H11O2+ 1 175.0754 20.04
176.0837 C11H12O2+ 1 176.0832 2.99
177.0874 C11H13O2+ 1 177.091 -20.44
185.118 C10H17O3+ 1 185.1172 4.34
193.0871 C11H13O3+ 1 193.0859 6.03
224.1407 C13H20O3+ 1 224.1407 -0.04
240.1382 C13H20O4+ 1 240.1356 10.91
252.1366 C14H20O4+ 1 252.1356 4.03
253.1427 C14H21O4+ 1 253.1434 -2.82
254.1294 C17H18O2+ 1 254.1301 -2.68
254.1466 C14H22O4+ 1 254.1513 -18.16
267.1596 C15H23O4+ 1 267.1591 1.77
293.1757 C17H25O4+ 1 293.1747 3.18
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.054 408 5
68.0257 500 6
69.0324 45608 623
79.054 1140 15
81.0689 7892 107
98.0715 724 9
99.0792 460 6
108.0585 692 9
121.1012 760 10
125.0597 1232 16
126.0667 464 6
131.086 376 5
133.064 6392 87
134.0697 460 6
147.0809 1660 22
148.0879 7128 97
149.0957 2200 30
153.0549 416 5
161.0612 684 9
167.1066 1516 20
175.0789 376 5
176.0837 2812 38
177.0874 572 7
185.118 1744 23
193.0871 436 5
224.1407 1856 25
240.1382 404 5
252.1366 1648 22
253.1427 73112 999
254.1294 3528 48
254.1466 6288 85
267.1596 944 12
293.1757 688 9
//
