ACCESSION: MSBNK-Athens_Univ-AU500403
RECORD_TITLE: Dibutyl phthalate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 17.572 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 149.0252
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$SPLASH: splash10-0002-0900000000-a737570ea1c92d9208b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.055 C4H7+ 1 55.0542 13.66
67.0555 C5H7+ 1 67.0542 19.18
69.0685 C5H9+ 1 69.0699 -20.08
81.071 C6H9+ 1 81.0699 13.62
91.0532 C7H7+ 1 91.0542 -10.95
93.0681 C7H9+ 1 93.0699 -18.57
95.0836 C7H11+ 1 95.0855 -20.07
109.0997 C8H13+ 1 109.1012 -13.17
119.0854 C9H11+ 1 119.0855 -1.14
121.0297 C7H5O2+ 1 121.0284 10.92
121.1018 C9H13+ 1 121.1012 4.94
123.0813 C8H11O+ 1 123.0804 7.02
123.1165 C9H15+ 1 123.1168 -2.51
127.0773 C7H11O2+ 1 127.0754 15.12
131.0877 C10H11+ 1 131.0855 16.53
133.1017 C10H13+ 1 133.1012 4.11
135.117 C10H15+ 1 135.1168 0.92
137.0978 C9H13O+ 1 137.0961 12.7
137.1349 C10H17+ 1 137.1325 18.02
149.0255 C8H5O3+ 1 149.0233 14.67
150.0289 C8H6O3+ 1 150.0311 -14.88
151.1146 C10H15O+ 1 151.1117 18.93
153.1283 C10H17O+ 1 153.1274 5.94
161.1355 C12H17+ 1 161.1325 18.57
161.1536 C9H21O2+ 1 161.1536 -0.17
163.1505 C12H19+ 1 163.1481 14.47
167.036 C8H7O4+ 1 167.0339 12.38
175.1499 C13H19+ 1 175.1481 9.95
191.1815 C14H23+ 1 191.1794 10.7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.055 436 30
67.0555 224 15
69.0685 280 19
81.071 244 17
91.0532 108 7
93.0681 112 7
95.0836 324 22
109.0997 264 18
119.0854 652 46
121.0297 452 32
121.1018 412 29
123.0813 256 18
123.1165 452 32
127.0773 136 9
131.0877 104 7
133.1017 1156 82
135.117 524 37
137.0978 352 24
137.1349 228 16
149.0255 14076 999
150.0289 1236 87
151.1146 284 20
153.1283 136 9
161.1355 516 36
161.1536 108 7
163.1505 152 10
167.036 196 13
175.1499 104 7
191.1815 100 7
//
