ACCESSION: MSBNK-Antwerp_Univ-AN114228
RECORD_TITLE: Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1493
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 128178.88
MS$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$SPLASH: splash10-00di-4900000000-7f8807b052eddbd48d30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0241 C4H3- 1 51.024 1.14
57.0356 C3H5O- 1 57.0346 17.49
69.0346 C4H5O- 1 69.0346 -0.41
71.0504 C4H7O- 1 71.0502 2.04
77.0399 C6H5- 1 77.0397 2.78
85.0662 C5H9O- 1 85.0659 3.09
99.0828 C6H11O- 1 99.0815 13.13
105.0343 C7H5O- 1 105.0346 -2.99
109.1018 C8H13- 1 109.1023 -4.62
119.0505 C8H7O- 1 119.0502 2.45
121.0298 C7H5O2- 1 121.0295 2.59
123.0814 C8H11O- 1 123.0815 -0.92
125.0977 C8H13O- 1 125.0972 3.93
127.1132 C8H15O- 1 127.1128 2.73
134.0367 C8H6O2- 1 134.0373 -4.67
137.0983 C9H13O- 1 137.0972 7.96
139.1129 C9H15O- 1 139.1128 0.63
141.1287 C9H17O- 1 141.1285 1.45
147.0081 C8H3O3- 1 147.0088 -4.59
151.1124 C10H15O- 1 151.1128 -2.66
155.109 C9H15O2- 1 155.1078 7.92
169.1242 C10H17O2- 1 169.1234 4.49
171.1396 C10H19O2- 1 171.1391 3.25
238.1189 C13H18O4- 1 238.1211 -9.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0241 226.4 4
57.0356 4548.3 84
69.0346 625 11
71.0504 530.9 9
77.0399 26242.6 486
85.0662 1614.8 29
99.0828 472.1 8
105.0343 341.2 6
109.1018 514.3 9
119.0505 1800.5 33
121.0298 53858.4 999
123.0814 376.6 6
125.0977 1543.8 28
127.1132 2358.3 43
134.0367 336.8 6
137.0983 233.4 4
139.1129 265.4 4
141.1287 2266.2 42
147.0081 1233.4 22
151.1124 1385.6 25
155.109 411.3 7
169.1242 439 8
171.1396 5913.9 109
238.1189 202.5 3
//
