ACCESSION: MSBNK-Athens_Univ-AU503609
RECORD_TITLE: 2,4-Di-tert-butyl-phenol; 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 5036
CH$NAME: 2,4-Di-tert-butyl-phenol
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C14H22O
CH$EXACT_MASS: 206.1671
CH$SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
CH$LINK: CAS
96-76-4
CH$LINK: PUBCHEM
CID:7311
CH$LINK: INCHIKEY
ICKWICRCANNIBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7037
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 12.508 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 206.1668
MS$FOCUSED_ION: PRECURSOR_M/Z 206.1665
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-03dm-0900000000-d76758d103e5def31f47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0708 C4H9+ 1 57.0699 15.33
105.0703 C8H9+ 1 105.0699 4.41
107.0494 C7H7O+ 1 107.0491 2.88
115.0536 C9H7+ 1 115.0542 -5.6
116.061 C9H8+ 1 116.0621 -8.95
117.0707 C9H9+ 1 117.0699 7.01
119.0486 C8H7O+ 1 119.0491 -4.9
119.0858 C9H11+ 1 119.0855 2.67
120.0578 C8H8O+ 1 120.057 7.29
120.0948 C9H12+ 1 120.0934 12.36
121.0641 C8H9O+ 1 121.0648 -5.36
123.0815 C8H11O+ 1 123.0804 8.49
128.0629 C10H8+ 1 128.0621 6.83
129.0692 C10H9+ 1 129.0699 -5.35
130.0769 C10H10+ 1 130.0777 -6.39
131.0491 C9H7O+ 1 131.0491 -0.3
131.0864 C10H11+ 1 131.0855 6.34
132.0586 C9H8O+ 1 132.057 12.5
132.0925 C10H12+ 1 132.0934 -6.54
133.0652 C9H9O+ 1 133.0648 3.09
133.1015 C10H13+ 1 133.1012 2.27
134.0725 C9H10O+ 1 134.0726 -1.21
135.0819 C9H11O+ 1 135.0804 10.46
135.1199 C10H15+ 1 135.1168 22.97
141.0711 C11H9+ 1 141.0699 8.82
143.0883 C11H11+ 1 143.0855 19.42
145.0665 C10H9O+ 1 145.0648 12.11
146.0744 C10H10O+ 1 146.0726 12.36
147.0827 C10H11O+ 1 147.0804 15.06
147.1203 C11H15+ 1 147.1168 23.53
148.0899 C10H12O+ 1 148.0883 11
149.0979 C10H13O+ 1 149.0961 11.93
159.0836 C11H11O+ 1 159.0804 19.56
160.091 C11H12O+ 1 160.0883 17.14
161.0996 C11H13O+ 1 161.0961 22.03
162.1014 C11H14O+ 1 162.1039 -15.73
163.1156 C11H15O+ 1 163.1117 23.82
164.1168 C11H16O+ 1 164.1196 -16.83
175.1149 C12H15O+ 1 175.1117 17.86
176.1215 C12H16O+ 1 176.1196 10.77
191.1452 C13H19O+ 1 191.143 11.28
192.1508 C13H20O+ 1 192.1509 -0.34
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
57.0708 1056 359
105.0703 168 57
107.0494 272 92
115.0536 364 124
116.061 148 50
117.0707 300 102
119.0486 272 92
119.0858 580 197
120.0578 132 44
120.0948 176 59
121.0641 392 133
123.0815 484 164
128.0629 372 126
129.0692 328 111
130.0769 100 34
131.0491 104 35
131.0864 116 39
132.0586 124 42
132.0925 276 94
133.0652 1484 505
133.1015 164 55
134.0725 296 100
135.0819 648 220
135.1199 148 50
141.0711 164 55
143.0883 748 254
145.0665 360 122
146.0744 356 121
147.0827 2932 999
147.1203 372 126
148.0899 780 265
149.0979 108 36
159.0836 292 99
160.091 284 96
161.0996 2564 873
162.1014 248 84
163.1156 1508 513
164.1168 152 51
175.1149 1748 595
176.1215 232 79
191.1452 2292 780
192.1508 260 88
//
