ACCESSION: MSBNK-Antwerp_Univ-AN114227
RECORD_TITLE: Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1497
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 168103.37
MS$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$SPLASH: splash10-00di-2900000000-7387673ce8b66b44e977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -2.11
71.0494 C4H7O- 1 71.0502 -11.54
75.0229 C6H3- 1 75.024 -14.6
77.0397 C6H5- 1 77.0397 0.1
85.0662 C5H9O- 1 85.0659 3.22
99.0818 C6H11O- 1 99.0815 2.33
119.0505 C8H7O- 1 119.0502 2.3
121.0298 C7H5O2- 1 121.0295 2.66
125.0978 C8H13O- 1 125.0972 5.07
127.1129 C8H15O- 1 127.1128 0.58
134.0395 C8H6O2- 1 134.0373 15.87
137.0995 C9H13O- 1 137.0972 17.21
141.129 C9H17O- 1 141.1285 3.79
147.0093 C8H3O3- 1 147.0088 3.51
151.1121 C10H15O- 1 151.1128 -4.62
153.1283 C10H17O- 1 153.1285 -1.5
155.109 C9H15O2- 1 155.1078 7.95
167.1097 C10H15O2- 1 167.1078 11.48
169.1231 C10H17O2- 1 169.1234 -1.62
171.1394 C10H19O2- 1 171.1391 1.96
233.1543 C15H21O2- 1 233.1547 -1.74
319.155 C18H23O5- 1 319.1551 -0.17
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0345 4397.7 54
71.0494 502.8 6
75.0229 218.3 2
77.0397 21531.1 266
85.0662 1262 15
99.0818 758.3 9
119.0505 2609.2 32
121.0298 80634 999
125.0978 747.2 9
127.1129 3695.9 45
134.0395 749.6 9
137.0995 234 2
141.129 2948.1 36
147.0093 1361.7 16
151.1121 1080.3 13
153.1283 784 9
155.109 255.6 3
167.1097 461.6 5
169.1231 619.9 7
171.1394 17758.3 220
233.1543 528 6
319.155 1235.9 15
//
