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MassBank Record: AU504508

2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol); GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU504508
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 24.305 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 368.2718
MS$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$SPLASH: splash10-01r6-0900000000-7f2939f67237bff07663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0849 C9H11+ 1 119.0855 -5.33
  121.1025 C9H13+ 1 121.1012 11.1
  122.0725 C8H10O+ 1 122.0726 -0.7
  123.0796 C8H11O+ 1 123.0804 -7.17
  133.102 C10H13+ 1 133.1012 5.86
  135.0816 C9H11O+ 1 135.0804 8.42
  135.1171 C10H15+ 1 135.1168 1.99
  136.0853 C9H12O+ 1 136.0883 -22.06
  145.1024 C11H13+ 1 145.1012 8.49
  146.1056 C11H14+ 1 146.109 -22.97
  147.0807 C10H11O+ 1 147.0804 2.03
  147.1174 C11H15+ 1 147.1168 3.96
  149.0998 C10H13O+ 1 149.0961 24.61
  149.1353 C11H17+ 1 149.1325 19.19
  151.1132 C10H15O+ 1 151.1117 9.58
  157.1032 C12H13+ 1 157.1012 12.77
  161.0988 C11H13O+ 1 161.0961 16.75
  161.1358 C12H17+ 1 161.1325 20.84
  163.1134 C11H15O+ 1 163.1117 10.44
  164.117 C11H16O+ 1 164.1196 -15.71
  165.1295 C11H17O+ 1 165.1274 12.97
  175.1135 C12H15O+ 1 175.1117 10.12
  176.117 C12H16O+ 1 176.1196 -14.43
  178.1372 C12H18O+ 1 178.1352 11.4
  179.1428 C12H19O+ 1 179.143 -1.22
  187.1107 C13H15O+ 1 187.1117 -5.42
  188.1206 C13H16O+ 1 188.1196 5.72
  190.1373 C13H18O+ 1 190.1352 11.07
  191.1442 C13H19O+ 1 191.143 6.24
  192.1474 C13H20O+ 1 192.1509 -18.1
  255.1381 C17H19O2+ 1 255.138 0.73
  256.1448 C17H20O2+ 1 256.1458 -3.93
  257.1532 C17H21O2+ 1 257.1536 -1.56
  295.1686 C20H23O2+ 1 295.1693 -2.39
  297.187 C20H25O2+ 1 297.1849 6.9
  298.193 C20H26O2+ 1 298.1927 0.86
  311.2003 C21H27O2+ 1 311.2006 -0.83
  312.209 C21H28O2+ 1 312.2084 1.96
  313.2199 C21H29O2+ 1 313.2162 11.85
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  119.0849 204 24
  121.1025 112 13
  122.0725 244 29
  123.0796 140 17
  133.102 260 31
  135.0816 1940 236
  135.1171 380 46
  136.0853 176 21
  145.1024 288 35
  146.1056 128 15
  147.0807 168 20
  147.1174 428 52
  149.0998 272 33
  149.1353 240 29
  151.1132 248 30
  157.1032 112 13
  161.0988 440 53
  161.1358 232 28
  163.1134 6704 818
  164.117 824 100
  165.1295 140 17
  175.1135 4432 541
  176.117 776 94
  178.1372 3624 442
  179.1428 412 50
  187.1107 148 18
  188.1206 112 13
  190.1373 476 58
  191.1442 8184 999
  192.1474 1300 158
  255.1381 132 16
  256.1448 412 50
  257.1532 136 16
  295.1686 104 12
  297.187 248 30
  298.193 116 14
  311.2003 492 60
  312.209 272 33
  313.2199 148 18
//

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