ACCESSION: MSBNK-Athens_Univ-AU504509
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol); 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 5045
CH$NAME: 2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol)
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C25H36O2
CH$EXACT_MASS: 368.2715
CH$SMILES: CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O
CH$IUPAC: InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3
CH$LINK: CAS
88-24-4
CH$LINK: PUBCHEM
CID:6928
CH$LINK: INCHIKEY
GPNYZBKIGXGYNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6662
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 24.296 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 368.2719
MS$FOCUSED_ION: PRECURSOR_M/Z 368.271
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-03di-0900000000-4620f4fda0229e59585f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0549 C9H7+ 1 115.0542 6
117.0701 C9H9+ 1 117.0699 1.69
119.0867 C9H11+ 1 119.0855 9.7
121.0645 C8H9O+ 1 121.0648 -2.36
121.1012 C9H13+ 1 121.1012 0.24
123.0786 C8H11O+ 1 123.0804 -14.71
129.0694 C10H9+ 1 129.0699 -4.02
131.0874 C10H11+ 1 131.0855 14.43
133.0664 C9H9O+ 1 133.0648 12.39
133.1028 C10H13+ 1 133.1012 11.92
135.0816 C9H11O+ 1 135.0804 8.41
135.1168 C10H15+ 1 135.1168 -0.42
136.1221 C10H16+ 1 136.1247 -18.95
145.1045 C11H13+ 1 145.1012 22.57
147.0828 C10H11O+ 1 147.0804 16.32
147.12 C11H15+ 1 147.1168 21.57
149.099 C10H13O+ 1 149.0961 19.7
149.1334 C11H17+ 1 149.1325 5.94
150.1021 C10H14O+ 1 150.1039 -11.84
151.1148 C10H15O+ 1 151.1117 20.37
159.1184 C12H15+ 1 159.1168 9.75
161.1001 C11H13O+ 1 161.0961 24.96
161.1364 C12H17+ 1 161.1325 24.65
163.1143 C11H15O+ 1 163.1117 15.72
164.1175 C11H16O+ 1 164.1196 -12.68
175.114 C12H15O+ 1 175.1117 12.61
176.118 C12H16O+ 1 176.1196 -9.05
178.1392 C12H18O+ 1 178.1352 22.62
187.1134 C13H15O+ 1 187.1117 8.62
190.1389 C13H18O+ 1 190.1352 19.48
191.1447 C13H19O+ 1 191.143 8.52
192.1491 C13H20O+ 1 192.1509 -9.01
255.142 C17H19O2+ 1 255.138 15.69
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
115.0549 116 10
117.0701 224 20
119.0867 256 23
121.0645 112 10
121.1012 120 11
123.0786 368 34
129.0694 128 11
131.0874 132 12
133.0664 228 21
133.1028 552 51
135.0816 3192 297
135.1168 588 54
136.1221 108 10
145.1045 188 17
147.0828 352 32
147.12 396 36
149.099 480 44
149.1334 140 13
150.1021 104 9
151.1148 368 34
159.1184 172 16
161.1001 528 49
161.1364 140 13
163.1143 10704 999
164.1175 1000 93
175.114 4048 377
176.118 464 43
178.1392 608 56
187.1134 164 15
190.1389 144 13
191.1447 4120 384
192.1491 608 56
255.142 112 10
//
