ACCESSION: MSBNK-Athens_Univ-AU501509
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-p-cresol); 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 5015
CH$NAME: 2,2`-Methylenebis(6-tert-butyl-p-cresol)
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C23H32O2
CH$EXACT_MASS: 340.2402
CH$SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O
CH$IUPAC: InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
CH$LINK: CAS
119-47-1
CH$LINK: PUBCHEM
CID:8398
CH$LINK: INCHIKEY
KGRVJHAUYBGFFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8092
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 19.974 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 309.2769
MS$FOCUSED_ION: PRECURSOR_M/Z 340.2397
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-0aor-9400000000-069922a7d52f2adca011
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0391 C4H5+ 1 53.0386 10.4
55.019 C3H3O+ 1 55.0178 21.44
55.0551 C4H7+ 1 55.0542 15.1
57.0707 C4H9+ 1 57.0699 15.15
59.0504 C3H7O+ 1 59.0491 22.14
60.0217 C2H4O2+ 1 60.0206 18.51
61.0288 C2H5O2+ 1 61.0284 6.52
65.0393 C5H5+ 1 65.0386 11.33
67.0547 C5H7+ 1 67.0542 6.83
68.0608 C5H8+ 1 68.0621 -18.05
69.0329 C4H5O+ 1 69.0335 -8.41
69.07 C5H9+ 1 69.0699 1.43
70.0424 C4H6O+ 1 70.0413 15.73
71.0495 C4H7O+ 1 71.0491 4.94
71.0856 C5H11+ 1 71.0855 0.47
73.0282 C3H5O2+ 1 73.0284 -2.57
79.0541 C6H7+ 1 79.0542 -2.09
80.0609 C6H8+ 1 80.0621 -14.06
81.0699 C6H9+ 1 81.0699 -0.09
82.0764 C6H10+ 1 82.0777 -16.36
83.0483 C5H7O+ 1 83.0491 -10.42
83.0863 C6H11+ 1 83.0855 8.92
84.0561 C5H8O+ 1 84.057 -10.21
87.0429 C4H7O2+ 1 87.0441 -13.78
91.0541 C7H7+ 1 91.0542 -1
93.0694 C7H9+ 1 93.0699 -5.4
95.05 C6H7O+ 1 95.0491 9.3
95.0851 C7H11+ 1 95.0855 -4.95
97.1 C7H13+ 1 97.1012 -12.43
105.0682 C8H9+ 1 105.0699 -15.72
107.0845 C8H11+ 1 107.0855 -9.4
109.101 C8H13+ 1 109.1012 -2.03
113.0594 C6H9O2+ 1 113.0597 -2.86
117.0693 C9H9+ 1 117.0699 -5.32
119.0861 C9H11+ 1 119.0855 4.64
121.0656 C8H9O+ 1 121.0648 7
121.1002 C9H13+ 1 121.1012 -8.31
123.0809 C8H11O+ 1 123.0804 3.4
123.1176 C9H15+ 1 123.1168 6.4
125.0606 C7H9O2+ 1 125.0597 6.9
125.0958 C8H13O+ 1 125.0961 -2.72
127.0748 C7H11O2+ 1 127.0754 -4.54
129.0701 C10H9+ 1 129.0699 1.41
131.0855 C10H11+ 1 131.0855 -0.43
133.0678 C9H9O+ 1 133.0648 22.57
133.102 C10H13+ 1 133.1012 6.39
135.0812 C9H11O+ 1 135.0804 5.3
135.117 C10H15+ 1 135.1168 1.54
136.0899 C9H12O+ 1 136.0883 11.81
137.0965 C9H13O+ 1 137.0961 3.07
138.101 C9H14O+ 1 138.1039 -21.31
139.1128 C9H15O+ 1 139.1117 7.5
143.1088 C8H15O2+ 1 143.1067 15
145.1036 C11H13+ 1 145.1012 16.88
147.0829 C10H11O+ 1 147.0804 16.61
147.1203 C11H15+ 1 147.1168 23.92
149.134 C11H17+ 1 149.1325 10.54
150.1076 C10H14O+ 1 150.1039 24.52
151.1154 C10H15O+ 1 151.1117 24.18
155.1086 C9H15O2+ 1 155.1067 12.77
159.1206 C12H15+ 1 159.1168 23.56
160.1217 C12H16+ 1 160.1247 -18.51
163.1152 C11H15O+ 1 163.1117 21.05
174.1364 C13H18+ 1 174.1403 -22.36
195.1349 C12H19O2+ 1 195.138 -15.82
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0391 152 26
55.019 732 125
55.0551 5820 999
57.0707 1296 222
59.0504 140 24
60.0217 136 23
61.0288 264 45
65.0393 172 29
67.0547 2780 477
68.0608 456 78
69.0329 268 46
69.07 2168 372
70.0424 132 22
71.0495 244 41
71.0856 464 79
73.0282 160 27
79.0541 1540 264
80.0609 132 22
81.0699 1904 326
82.0764 132 22
83.0483 388 66
83.0863 800 137
84.0561 100 17
87.0429 112 19
91.0541 408 70
93.0694 608 104
95.05 168 28
95.0851 1100 188
97.1 556 95
105.0682 160 27
107.0845 428 73
109.101 624 107
113.0594 100 17
117.0693 212 36
119.0861 1108 190
121.0656 180 30
121.1002 860 147
123.0809 556 95
123.1176 324 55
125.0606 120 20
125.0958 396 67
127.0748 196 33
129.0701 232 39
131.0855 508 87
133.0678 116 19
133.102 884 151
135.0812 332 56
135.117 916 157
136.0899 528 90
137.0965 912 156
138.101 164 28
139.1128 236 40
143.1088 104 17
145.1036 380 65
147.0829 224 38
147.1203 492 84
149.134 416 71
150.1076 140 24
151.1154 164 28
155.1086 136 23
159.1206 208 35
160.1217 108 18
163.1152 120 20
174.1364 124 21
195.1349 104 17
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