ACCESSION: MSBNK-Eawag-EQ367052
RECORD_TITLE: Di-n-butyl phthalate; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3670
CH$NAME: Di-n-butyl phthalate
CH$NAME: Dibutyl phthalate
CH$NAME: dibutyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H22O4
CH$EXACT_MASS: 278.15181
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
CH$LINK: COMPTOX
DTXSID2021781
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 277.1444
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-003r-0900000000-26a0280d411587ad0406
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.024 C6H3- 1 75.024 -0.32
77.0397 C6H5- 1 77.0397 -0.05
93.0347 C6H5O- 1 93.0346 0.99
105.0346 C7H5O- 1 105.0346 0.49
107.0504 C7H7O- 1 107.0502 1.14
119.0141 C7H3O2- 1 119.0139 2.24
121.0297 C7H5O2- 1 121.0295 1.63
125.0974 C8H13O- 1 125.0972 1.29
127.113 C8H15O- 1 127.1128 1.51
129.1287 C8H17O- 1 129.1285 1.4
134.0375 C8H6O2- 1 134.0373 1.28
135.0453 C8H7O2- 1 135.0452 1.09
147.009 C8H3O3- 1 147.0088 1.65
149.0246 C8H5O3- 1 149.0244 1.43
155.1079 C9H15O2- 1 155.1078 0.95
165.0192 C8H5O4- 1 165.0193 -0.62
173.1187 C9H17O3- 1 173.1183 2.15
179.0351 C9H7O4- 1 179.035 0.71
190.9989 C9H3O5- 1 190.9986 1.43
203.1444 C14H19O- 1 203.1441 1.09
205.16 C14H21O- 1 205.1598 1.08
231.1394 C15H19O2- 1 231.1391 1.41
233.155 C15H21O2- 1 233.1547 1.19
277.1448 C16H21O4- 1 277.1445 0.96
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
75.024 22752.4 1
77.0397 128171.3 9
93.0347 44235.7 3
105.0346 61868.4 4
107.0504 894724.4 65
119.0141 21804.8 1
121.0297 3630686.2 265
125.0974 136150.1 9
127.113 6079253 445
129.1287 539729.1 39
134.0375 13641386 999
135.0453 534051.4 39
147.009 1861103.2 136
149.0246 48418.4 3
155.1079 38938.8 2
165.0192 76489.2 5
173.1187 59432.5 4
179.0351 55689.2 4
190.9989 90714.2 6
203.1444 58231.9 4
205.16 467999.8 34
231.1394 100443.8 7
233.155 555735.3 40
277.1448 1689538.4 123
//
