ACCESSION: MSBNK-Antwerp_Univ-AN114226
RECORD_TITLE: Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2021.08.05
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1142
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: Mono-2-(propyl-6-oxoheptyl)-phthalate
CH$NAME: 2-(((6-Oxo-2-propylheptyl)oxy)carbonyl)benzoic Acid
CH$NAME: 2-(6-oxo-2-propylheptoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24O5
CH$EXACT_MASS: 320.1624
CH$SMILES: CCCC(CCCC(C)=O)COC(=O)c1ccccc1C(=O)O
CH$IUPAC: InChI=1S/C18H24O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,14H,3,6-9,12H2,1-2H3,(H,20,21)
CH$LINK: PUBCHEM
CID:131668297
CH$LINK: INCHIKEY
NSGSMZPMFOBAFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
48062590
CH$LINK: COMPTOX
DTXSID101009357
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1496
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.945 min
MS$FOCUSED_ION: BASE_PEAK 319.1561
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 188062.05
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1
PK$SPLASH: splash10-00di-1900000000-bdaa05278227fb193f68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0351 C3H5O- 1 57.0346 8.64
59.0141 C2H3O2- 1 59.0139 4.91
69.0355 C4H5O- 1 69.0346 12.8
71.0505 C4H7O- 1 71.0502 3.82
77.04 C6H5- 1 77.0397 3.69
85.0655 C5H9O- 1 85.0659 -4.2
119.05 C8H7O- 1 119.0502 -1.84
121.0299 C7H5O2- 1 121.0295 3.29
125.097 C8H13O- 1 125.0972 -1.62
127.1137 C8H15O- 1 127.1128 6.39
139.1136 C9H15O- 1 139.1128 5.17
141.1294 C9H17O- 1 141.1285 6.56
147.0086 C8H3O3- 1 147.0088 -1.42
151.1128 C10H15O- 1 151.1128 -0.34
153.1277 C10H17O- 1 153.1285 -4.85
167.1079 C10H15O2- 1 167.1078 0.82
169.124 C10H17O2- 1 169.1234 3.37
171.1394 C10H19O2- 1 171.1391 2.01
233.1546 C15H21O2- 1 233.1547 -0.43
257.1565 C17H21O2- 1 257.1547 6.97
275.1651 C17H23O3- 1 275.1653 -0.54
319.1556 C18H23O5- 1 319.1551 1.71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0351 2526.5 31
59.0141 201.9 2
69.0355 227 2
71.0505 236.5 2
77.04 9771.4 122
85.0655 1643.1 20
119.05 3716.7 46
121.0299 79683.9 999
125.097 585.6 7
127.1137 1634.5 20
139.1136 454 5
141.1294 2561.5 32
147.0086 1286.6 16
151.1128 1215.9 15
153.1277 656.6 8
167.1079 391.9 4
169.124 720.2 9
171.1394 37571.6 471
233.1546 880.2 11
257.1565 262.2 3
275.1651 1615 20
319.1556 14258.7 178
//
