ACCESSION: MSBNK-Athens_Univ-AU507709
RECORD_TITLE: Trimethylolpropane trimethacrylate; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 18.220 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 253.1432
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$SPLASH: splash10-014i-9510000000-22e48dc83c4e20c2e929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 C3HO+ 1 53.0022 10.14
53.0389 C4H5+ 1 53.0386 5.41
55.0554 C4H7+ 1 55.0542 21.18
57.0342 C3H5O+ 1 57.0335 12.68
59.0502 C3H7O+ 1 59.0491 18.41
67.0538 C5H7+ 1 67.0542 -6.54
68.025 C4H4O+ 1 68.0257 -9.43
69.0326 C4H5O+ 1 69.0335 -13.23
79.0536 C6H7+ 1 79.0542 -7.83
81.0691 C6H9+ 1 81.0699 -9.26
87.0442 C4H7O2+ 1 87.0441 1.11
95.0865 C7H11+ 1 95.0855 10.17
97.0649 C6H9O+ 1 97.0648 0.94
98.0721 C6H10O+ 1 98.0726 -5
99.0795 C6H11O+ 1 99.0804 -9.39
105.0694 C8H9+ 1 105.0699 -4.63
107.0501 C7H7O+ 1 107.0491 8.79
108.0571 C7H8O+ 1 108.057 1.29
119.0854 C9H11+ 1 119.0855 -0.88
121.0633 C8H9O+ 1 121.0648 -12.2
121.1023 C9H13+ 1 121.1012 9.43
123.0444 C7H7O2+ 1 123.0441 3.14
123.0804 C8H11O+ 1 123.0804 -0.21
125.059 C7H9O2+ 1 125.0597 -5.58
126.0663 C7H10O2+ 1 126.0675 -9.6
127.0772 C7H11O2+ 1 127.0754 14.25
131.086 C10H11+ 1 131.0855 3.84
133.0651 C9H9O+ 1 133.0648 2.17
135.0436 C8H7O2+ 1 135.0441 -3.13
147.0809 C10H11O+ 1 147.0804 2.89
148.0887 C10H12O+ 1 148.0883 2.66
149.0957 C10H13O+ 1 149.0961 -2.36
150.1011 C10H14O+ 1 150.1039 -18.66
159.0819 C11H11O+ 1 159.0804 9.46
161.0598 C10H9O2+ 1 161.0597 0.71
162.0667 C10H10O2+ 1 162.0675 -5.01
167.1097 C10H15O2+ 1 167.1067 18.14
175.0748 C11H11O2+ 1 175.0754 -3.08
176.0832 C11H12O2+ 1 176.0832 0.37
177.0903 C11H13O2+ 1 177.091 -3.78
179.0747 C10H11O3+ 1 179.0703 24.65
185.1182 C10H17O3+ 1 185.1172 5.53
193.087 C11H13O3+ 1 193.0859 5.7
224.1414 C13H20O3+ 1 224.1407 3.36
253.145 C14H21O4+ 1 253.1434 6.38
254.1481 C14H22O4+ 1 254.1513 -12.28
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
53.0027 376 13
53.0389 472 16
55.0554 384 13
57.0342 180 6
59.0502 308 11
67.0538 352 12
68.025 596 21
69.0326 27796 999
79.0536 1908 68
81.0691 6128 220
87.0442 160 5
95.0865 140 5
97.0649 368 13
98.0721 384 13
99.0795 264 9
105.0694 256 9
107.0501 252 9
108.0571 424 15
119.0854 484 17
121.0633 184 6
121.1023 528 18
123.0444 184 6
123.0804 292 10
125.059 548 19
126.0663 316 11
127.0772 172 6
131.086 656 23
133.0651 6700 240
135.0436 292 10
147.0809 3056 109
148.0887 2472 88
149.0957 1544 55
150.1011 252 9
159.0819 140 5
161.0598 1180 42
162.0667 248 8
167.1097 208 7
175.0748 428 15
176.0832 1608 57
177.0903 284 10
179.0747 216 7
185.1182 596 21
193.087 324 11
224.1414 160 5
253.145 4012 144
254.1481 640 23
//
