ACCESSION: MSBNK-Athens_Univ-AU501508
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-p-cresol); GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 19.985 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 309.2762
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$SPLASH: splash10-0006-4950000000-e57c5c17ccae0c269d39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.055 C4H7+ 1 55.0542 14.7
57.0709 C4H9+ 1 57.0699 18.31
67.0544 C5H7+ 1 67.0542 3.12
69.0701 C5H9+ 1 69.0699 2.57
71.0855 C5H11+ 1 71.0855 -0.99
79.0547 C6H7+ 1 79.0542 6.25
81.0693 C6H9+ 1 81.0699 -6.51
83.0489 C5H7O+ 1 83.0491 -3.42
83.085 C6H11+ 1 83.0855 -6.41
93.0701 C7H9+ 1 93.0699 2.73
95.0848 C7H11+ 1 95.0855 -7.36
97.1013 C7H13+ 1 97.1012 1.65
107.0842 C8H11+ 1 107.0855 -11.93
109.101 C8H13+ 1 109.1012 -1.35
119.0852 C9H11+ 1 119.0855 -2.43
121.0646 C8H9O+ 1 121.0648 -1.73
121.1002 C9H13+ 1 121.1012 -7.82
123.0799 C8H11O+ 1 123.0804 -4.55
123.1167 C9H15+ 1 123.1168 -0.75
125.0954 C8H13O+ 1 125.0961 -5.57
131.0866 C10H11+ 1 131.0855 8.3
133.1013 C10H13+ 1 133.1012 0.89
135.0819 C9H11O+ 1 135.0804 11.09
135.1167 C10H15+ 1 135.1168 -0.6
136.0881 C9H12O+ 1 136.0883 -1.18
137.0973 C9H13O+ 1 137.0961 8.93
137.1339 C10H17+ 1 137.1325 10.23
138.1005 C9H14O+ 1 138.1039 -24.94
139.0761 C8H11O2+ 1 139.0754 5.69
139.1128 C9H15O+ 1 139.1117 7.62
141.0926 C8H13O2+ 1 141.091 11.31
141.1285 C9H17O+ 1 141.1274 7.99
143.1082 C8H15O2+ 1 143.1067 10.47
147.1191 C11H15+ 1 147.1168 15.37
148.1276 C11H16+ 1 148.1247 20.04
149.0984 C10H13O+ 1 149.0961 15.58
149.1361 C11H17+ 1 149.1325 24.62
151.0785 C9H11O2+ 1 151.0754 21.03
151.1144 C10H15O+ 1 151.1117 17.5
151.1505 C11H19+ 1 151.1481 15.72
153.0943 C9H13O2+ 1 153.091 21.6
153.1305 C10H17O+ 1 153.1274 20.3
155.1087 C9H15O2+ 1 155.1067 13.13
159.1201 C12H15+ 1 159.1168 20.8
161.1361 C12H17+ 1 161.1325 22.65
163.1135 C11H15O+ 1 163.1117 10.82
163.1521 C12H19+ 1 163.1481 24.61
165.0945 C10H13O2+ 1 165.091 21.25
171.1404 C10H19O2+ 1 171.138 14.43
173.1334 C13H17+ 1 173.1325 5.06
175.15 C13H19+ 1 175.1481 10.9
177.1672 C13H21+ 1 177.1638 19.04
179.1451 C12H19O+ 1 179.143 11.28
181.1604 C12H21O+ 1 181.1587 9.55
183.1423 C11H19O2+ 1 183.138 23.64
187.1502 C14H19+ 1 187.1481 10.94
193.1618 C13H21O+ 1 193.1587 15.92
195.1396 C12H19O2+ 1 195.138 8.37
195.174 C13H23O+ 1 195.1743 -1.6
205.1974 C15H25+ 1 205.1951 11.34
219.2098 C16H27+ 1 219.2107 -4.03
220.2174 C16H28+ 1 220.2186 -5.33
231.2114 C17H27+ 1 231.2107 2.9
233.2276 C17H29+ 1 233.2264 5.08
239.183 C18H23+ 1 239.1794 14.94
243.2107 C18H27+ 1 243.2107 -0.32
245.2244 C18H29+ 1 245.2264 -8.13
247.2087 C17H27O+ 1 247.2056 12.49
249.2216 C17H29O+ 1 249.2213 1.4
251.2374 C17H31O+ 1 251.2369 1.97
259.2045 C18H27O+ 1 259.2056 -4.47
261.2231 C18H29O+ 1 261.2213 7.08
263.238 C18H31O+ 1 263.2369 4.19
264.2455 C18H32O+ 1 264.2448 2.61
275.1994 C18H27O2+ 1 275.2006 -4.18
277.2156 C18H29O2+ 1 277.2162 -2.33
279.2334 C18H31O2+ 1 279.2319 5.63
280.2247 C21H28+ 1 280.2186 21.76
294.2413 C22H30+ 1 294.2342 24.29
295.2459 C22H31+ 1 295.242 13.04
296.2558 C22H32+ 1 296.2499 19.97
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.055 1556 140
57.0709 1320 118
67.0544 1972 177
69.0701 1936 174
71.0855 1052 94
79.0547 836 75
81.0693 1540 138
83.0489 352 31
83.085 1644 147
93.0701 336 30
95.0848 812 73
97.1013 1404 126
107.0842 520 46
109.101 616 55
119.0852 1352 121
121.0646 244 21
121.1002 1536 138
123.0799 1148 103
123.1167 968 87
125.0954 4624 416
131.0866 304 27
133.1013 1184 106
135.0819 760 68
135.1167 1068 96
136.0881 276 24
137.0973 2392 215
137.1339 588 52
138.1005 340 30
139.0761 388 34
139.1128 536 48
141.0926 352 31
141.1285 588 52
143.1082 836 75
147.1191 428 38
148.1276 300 27
149.0984 604 54
149.1361 536 48
151.0785 244 21
151.1144 552 49
151.1505 288 25
153.0943 248 22
153.1305 324 29
155.1087 380 34
159.1201 244 21
161.1361 516 46
163.1135 432 38
163.1521 520 46
165.0945 592 53
171.1404 728 65
173.1334 372 33
175.15 328 29
177.1672 424 38
179.1451 304 27
181.1604 312 28
183.1423 376 33
187.1502 376 33
193.1618 340 30
195.1396 264 23
195.174 292 26
205.1974 228 20
219.2098 448 40
220.2174 272 24
231.2114 268 24
233.2276 572 51
239.183 360 32
243.2107 296 26
245.2244 304 27
247.2087 248 22
249.2216 364 32
251.2374 360 32
259.2045 264 23
261.2231 384 34
263.238 304 27
264.2455 308 27
275.1994 396 35
277.2156 504 45
279.2334 228 20
280.2247 1048 94
294.2413 11100 999
295.2459 1428 128
296.2558 308 27
//
