ACCESSION: MSBNK-Antwerp_Univ-AN114232
RECORD_TITLE: Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1487
AC$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 3.939 min

MS$FOCUSED_ION: BASE_PEAK 319.1546
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22517.13
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$SPLASH: splash10-004i-9100000000-44d7888bb096f22fa1f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.035 C3H5O- 1 57.0346 7.3
  75.0241 C6H3- 1 75.024 0.54
  77.04 C6H5- 1 77.0397 4.45
  80.0258 C5H4O- 1 80.0268 -11.53
  121.0299 C7H5O2- 1 121.0295 3.3
  123.0806 C8H11O- 1 123.0815 -7.82
  125.0953 C8H13O- 1 125.0972 -15.19
  127.1114 C8H15O- 1 127.1128 -10.93
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.035 1728.7 141
  75.0241 730.3 59
  77.04 12171 999
  80.0258 255 20
  121.0299 1642.9 134
  123.0806 420.2 34
  125.0953 225.7 18
  127.1114 290.5 23
//