ACCESSION: MSBNK-Athens_Univ-AU504510
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol); GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 24.295 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 368.2725
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$SPLASH: splash10-03dr-0900000000-7b308819a4bbfa8b59d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0709 C8H9+ 1 105.0699 10.01
115.0549 C9H7+ 1 115.0542 5.98
117.071 C9H9+ 1 117.0699 9.3
119.0853 C9H11+ 1 119.0855 -1.49
121.067 C8H9O+ 1 121.0648 18.34
121.1004 C9H13+ 1 121.1012 -6.74
122.0727 C8H10O+ 1 122.0726 0.32
123.0803 C8H11O+ 1 123.0804 -1.52
129.0695 C10H9+ 1 129.0699 -2.84
131.086 C10H11+ 1 131.0855 3.91
133.067 C9H9O+ 1 133.0648 16.48
133.1015 C10H13+ 1 133.1012 2.73
134.0728 C9H10O+ 1 134.0726 1.5
134.1076 C10H14+ 1 134.109 -10.27
135.0811 C9H11O+ 1 135.0804 5.04
135.1167 C10H15+ 1 135.1168 -0.82
141.0671 C11H9+ 1 141.0699 -19.77
143.0875 C11H11+ 1 143.0855 13.92
145.1029 C11H13+ 1 145.1012 12.05
146.0751 C10H10O+ 1 146.0726 16.99
147.0825 C10H11O+ 1 147.0804 14.23
147.1191 C11H15+ 1 147.1168 15.36
149.0996 C10H13O+ 1 149.0961 23.55
151.1153 C10H15O+ 1 151.1117 23.29
159.1195 C12H15+ 1 159.1168 16.5
160.0921 C11H12O+ 1 160.0883 23.9
161.1344 C12H17+ 1 161.1325 12.12
162.1059 C11H14O+ 1 162.1039 12.09
163.1149 C11H15O+ 1 163.1117 19.62
164.1182 C11H16O+ 1 164.1196 -8.09
175.115 C12H15O+ 1 175.1117 18.73
176.1198 C12H16O+ 1 176.1196 1.16
191.1452 C13H19O+ 1 191.143 11.26
192.1535 C13H20O+ 1 192.1509 13.67
199.1101 C14H15O+ 1 199.1117 -8.36
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
105.0709 108 20
115.0549 132 24
117.071 160 29
119.0853 664 123
121.067 148 27
121.1004 108 20
122.0727 144 26
123.0803 700 129
129.0695 164 30
131.086 396 73
133.067 236 43
133.1015 636 118
134.0728 104 19
134.1076 116 21
135.0811 3656 678
135.1167 396 73
141.0671 104 19
143.0875 104 19
145.1029 308 57
146.0751 260 48
147.0825 504 93
147.1191 408 75
149.0996 420 77
151.1153 236 43
159.1195 168 31
160.0921 112 20
161.1344 156 28
162.1059 168 31
163.1149 5380 999
164.1182 812 150
175.115 1996 370
176.1198 360 66
191.1452 988 183
192.1535 164 30
199.1101 104 19
//
