ACCESSION: MSBNK-Athens_Univ-AU500401
RECORD_TITLE: Dibutyl phthalate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5004
CH$NAME: Dibutyl phthalate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C16H22O4
CH$EXACT_MASS: 278.1518
CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
CH$LINK: CAS
84-74-2
CH$LINK: CHEBI
34687
CH$LINK: KEGG
C14214
CH$LINK: PUBCHEM
CID:3026
CH$LINK: INCHIKEY
DOIRQSBPFJWKBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13837319
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 17.566 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 149.0249
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-0002-0920000000-9083f1bb57277918474c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.1012 C9H13+ 1 121.1012 0.32
123.1161 C9H15+ 1 123.1168 -6.05
133.101 C10H13+ 1 133.1012 -1.66
135.1179 C10H15+ 1 135.1168 8.31
137.098 C9H13O+ 1 137.0961 13.89
137.1339 C10H17+ 1 137.1325 10.1
139.113 C9H15O+ 1 139.1117 8.99
143.1085 C8H15O2+ 1 143.1067 12.7
147.1196 C11H15+ 1 147.1168 18.52
149.0249 C8H5O3+ 1 149.0233 10.82
150.0285 C8H6O3+ 1 150.0311 -17.64
151.1126 C10H15O+ 1 151.1117 5.56
151.1507 C11H19+ 1 151.1481 17.14
153.1303 C10H17O+ 1 153.1274 18.82
155.1085 C9H15O2+ 1 155.1067 11.89
157.125 C9H17O2+ 1 157.1223 17.14
161.1358 C12H17+ 1 161.1325 20.86
163.1512 C12H19+ 1 163.1481 18.6
167.0365 C8H7O4+ 1 167.0339 15.54
169.126 C10H17O2+ 1 169.1223 21.76
171.142 C10H19O2+ 1 171.138 23.41
175.152 C13H19+ 1 175.1481 22.04
179.1471 C12H19O+ 1 179.143 22.45
183.1378 C11H19O2+ 1 183.138 -0.63
185.1557 C11H21O2+ 1 185.1536 11.22
189.1664 C14H21+ 1 189.1638 13.9
191.1825 C14H23+ 1 191.1794 15.84
197.1553 C12H21O2+ 1 197.1536 8.44
199.1694 C12H23O2+ 1 199.1693 0.54
205.0863 C12H13O3+ 1 205.0859 1.62
206.0897 C12H14O3+ 1 206.0937 -19.44
211.168 C13H23O2+ 1 211.1693 -5.93
279.1564 C16H23O4+ 1 279.1591 -9.59
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
121.1012 464 11
123.1161 408 9
133.101 800 19
135.1179 688 16
137.098 372 8
137.1339 888 21
139.113 488 11
143.1085 504 12
147.1196 432 10
149.0249 41872 999
150.0285 2772 66
151.1126 456 10
151.1507 1384 33
153.1303 260 6
155.1085 412 9
157.125 268 6
161.1358 688 16
163.1512 292 6
167.0365 368 8
169.126 272 6
171.142 256 6
175.152 356 8
179.1471 412 9
183.1378 272 6
185.1557 320 7
189.1664 284 6
191.1825 436 10
197.1553 224 5
199.1694 484 11
205.0863 11036 263
206.0897 1232 29
211.168 256 6
279.1564 676 16
//
