ACCESSION: MSBNK-Antwerp_Univ-AN114229
RECORD_TITLE: Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1494
AC$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 319.1563
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 121146.72
MS$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$SPLASH: splash10-00b9-8900000000-28b651131b476c5478b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0353 C3H5O- 1 57.0346 13.26
69.0353 C4H5O- 1 69.0346 10.36
75.0246 C6H3- 1 75.024 7.04
77.0401 C6H5- 1 77.0397 6.05
85.0662 C5H9O- 1 85.0659 3.49
99.0809 C6H11O- 1 99.0815 -6.57
119.0142 C7H3O2- 1 119.0139 2.53
119.0506 C8H7O- 1 119.0502 3.34
121.0297 C7H5O2- 1 121.0295 1.7
123.0812 C8H11O- 1 123.0815 -3.11
125.098 C8H13O- 1 125.0972 6.79
127.113 C8H15O- 1 127.1128 1.4
129.0581 C6H9O3- 1 129.0557 18.26
137.0968 C9H13O- 1 137.0972 -2.59
139.1121 C9H15O- 1 139.1128 -5.54
141.1277 C9H17O- 1 141.1285 -5.35
147.0082 C8H3O3- 1 147.0088 -3.72
151.1129 C10H15O- 1 151.1128 0.53
169.1251 C10H17O2- 1 169.1234 10.21
171.1396 C10H19O2- 1 171.1391 3.48
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0353 5086.8 122
69.0353 294.3 7
75.0246 909.5 21
77.0401 41425.4 999
85.0662 1719.1 41
99.0809 1071.3 25
119.0142 201.8 4
119.0506 1036 24
121.0297 37911.5 914
123.0812 324.4 7
125.098 1984.1 47
127.113 2090.5 50
129.0581 258 6
137.0968 221.7 5
139.1121 211.1 5
141.1277 1615.7 38
147.0082 1229.4 29
151.1129 1490.5 35
169.1251 589 14
171.1396 1342.9 32
//
