ACCESSION: MSBNK-Athens_Univ-AU507703
RECORD_TITLE: Trimethylolpropane trimethacrylate; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
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 23.657 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 283.263
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-009j-0910000000-70ba87a46414bfb77ef0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0843 C9H11+ 1 119.0855 -10.28
121.1014 C9H13+ 1 121.1012 2.17
123.1169 C9H15+ 1 123.1168 0.72
125.0951 C8H13O+ 1 125.0961 -7.79
129.0553 C6H9O3+ 1 129.0546 5.29
133.1011 C10H13+ 1 133.1012 -0.32
135.1168 C10H15+ 1 135.1168 0.02
137.0938 C9H13O+ 1 137.0961 -17.03
137.1327 C10H17+ 1 137.1325 1.93
139.112 C9H15O+ 1 139.1117 1.66
147.1181 C11H15+ 1 147.1168 8.44
149.1329 C11H17+ 1 149.1325 3.17
151.1473 C11H19+ 1 151.1481 -5.67
153.1265 C10H17O+ 1 153.1274 -5.72
161.1408 C5H21O5+ 1 161.1384 15.32
163.1494 C12H19+ 1 163.1481 7.69
165.1682 C5H25O5+ 1 165.1697 -8.94
171.1025 C9H15O3+ 1 171.1016 5.31
175.1501 C13H19+ 2 175.1481 11.23
177.1644 C13H21+ 1 177.1638 3.6
185.1164 C10H17O3+ 1 185.1172 -4.17
191.1782 C14H23+ 1 191.1794 -6.42
195.1764 C13H23O+ 2 195.1743 10.59
197.1195 C11H17O3+ 1 197.1172 11.55
225.1514 C13H21O3+ 1 225.1485 12.95
225.1752 C10H25O5+ 1 225.1697 24.68
241.1792 C14H25O3+ 1 241.1798 -2.64
253.183 C15H25O3+ 1 253.1798 12.48
267.2019 C16H27O3+ 1 267.1955 24.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
119.0843 108 222
121.1014 468 965
123.1169 196 404
125.0951 140 288
129.0553 484 999
133.1011 148 305
135.1168 372 767
137.0938 104 214
137.1327 276 569
139.112 144 297
147.1181 244 503
149.1329 376 776
151.1473 104 214
153.1265 192 396
161.1408 100 206
163.1494 224 462
165.1682 100 206
171.1025 112 231
175.1501 176 363
177.1644 124 255
185.1164 244 503
191.1782 224 462
195.1764 120 247
197.1195 124 255
225.1514 148 305
225.1752 132 272
241.1792 100 206
253.183 100 206
267.2019 124 255
//
