ACCESSION: MSBNK-Athens_Univ-AU506008
RECORD_TITLE: 3-(Trimethoxysilyl)propyl methacrylate; 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 5060
CH$NAME: 3-(Trimethoxysilyl)propyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C10H20O5Si
CH$EXACT_MASS: 248.1080
CH$SMILES: CC(=C)C(=O)OCCC[Si](OC)(OC)OC
CH$IUPAC: InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3
CH$LINK: CAS
2530-85-0
CH$LINK: PUBCHEM
CID:17318
CH$LINK: INCHIKEY
XDLMVUHYZWKMMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16388
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 11.567 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 217.0885
MS$FOCUSED_ION: PRECURSOR_M/Z 248.1075
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-004r-0900000000-5d5888947a076c8241be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0317 C2H9O3Si+ 1 109.0315 1.75
111.0109 CH7O4Si+ 1 111.0108 0.53
121.0337 C3H9O3Si+ 1 121.0315 17.91
125.0264 C2H9O4Si+ 2 125.0265 -0.84
126.028 C6H6O3+ 1 126.0311 -24.97
131.0136 C8H3O2+ 2 131.0128 6.17
132.9963 C3H5O4Si+ 1 132.9952 8.35
133.0324 C4H9O3Si+ 1 133.0315 6.42
137.0277 C3H9O4Si+ 1 137.0265 9.13
139.0431 C3H11O4Si+ 1 139.0421 6.96
141.0398 C6H9O2Si+ 1 141.0366 22.49
143.0395 C2H11O5Si+ 1 143.037 17.01
145.0332 C5H9O3Si+ 1 145.0315 11.44
147.0144 C4H7O4Si+ 1 147.0108 24.19
147.047 C5H11O3Si+ 2 147.0472 -1.65
149.0268 C4H9O4Si+ 2 149.0265 2.51
152.0164 C3H8O5Si+ 1 152.0136 18.94
153.0236 C3H9O5Si+ 1 153.0214 14.43
160.0206 C5H8O4Si+ 1 160.0186 12.42
161.0303 C5H9O4Si+ 1 161.0265 23.79
162.0341 C5H10O4Si+ 2 162.0343 -1.38
163.0078 C4H7O5Si+ 1 163.0057 12.94
163.0442 C5H11O4Si+ 1 163.0421 12.87
165.0591 C5H13O4Si+ 1 165.0578 7.87
175.0436 C6H11O4Si+ 1 175.0421 8.28
177.0233 C5H9O5Si+ 1 177.0214 11.08
177.059 C6H13O4Si+ 2 177.0578 7.06
178.0294 C5H10O5Si+ 2 178.0292 1.35
179.0405 C5H11O5Si+ 1 179.037 19.14
180.0464 C5H12O5Si+ 1 180.0449 8.47
191.0389 C6H11O5Si+ 1 191.037 9.91
192.0388 C10H8O4+ 1 192.0417 -15.35
192.0494 C6H12O5Si+ 1 192.0449 23.5
193.0537 C6H13O5Si+ 2 193.0527 5.53
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
109.0317 120 41
111.0109 188 65
121.0337 132 46
125.0264 1460 510
126.028 200 69
131.0136 104 36
132.9963 176 61
133.0324 164 57
137.0277 116 40
139.0431 2856 999
141.0398 104 36
143.0395 124 43
145.0332 224 78
147.0144 196 68
147.047 124 43
149.0268 220 76
152.0164 124 43
153.0236 216 75
160.0206 136 47
161.0303 372 130
162.0341 132 46
163.0078 232 81
163.0442 112 39
165.0591 172 60
175.0436 172 60
177.0233 1468 513
177.059 220 76
178.0294 260 90
179.0405 472 165
180.0464 288 100
191.0389 796 278
192.0388 228 79
192.0494 208 72
193.0537 384 134
//
