ACCESSION: MSBNK-Antwerp_Univ-AN114230
RECORD_TITLE: Mono-2-(propyl-6-oxoheptyl)-phthalate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1495
AC$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 91719.32
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$SPLASH: splash10-00b9-9600000000-d5f0b9594cfb6d28772e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0351 C3H5O- 1 57.0346 9.14
  59.015 C2H3O2- 1 59.0139 20.01
  69.0347 C4H5O- 1 69.0346 1.73
  71.0504 C4H7O- 1 71.0502 1.88
  75.0246 C6H3- 1 75.024 7.99
  77.0402 C6H5- 1 77.0397 7.09
  85.0676 C5H9O- 1 85.0659 20.07
  99.081 C6H11O- 1 99.0815 -5.39
  119.0506 C8H7O- 1 119.0502 2.76
  121.0299 C7H5O2- 1 121.0295 3.06
  123.0835 C8H11O- 1 123.0815 15.58
  125.0966 C8H13O- 1 125.0972 -4.49
  127.1126 C8H15O- 1 127.1128 -1.94
  141.1298 C9H17O- 1 141.1285 9.46
  147.0089 C8H3O3- 1 147.0088 0.73
  151.1119 C10H15O- 1 151.1128 -6.13
  169.1207 C10H17O2- 1 169.1234 -15.8
  171.1392 C10H19O2- 1 171.1391 0.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0351 4142.8 108
  59.015 214.1 5
  69.0347 670.8 17
  71.0504 331.2 8
  75.0246 1176.2 30
  77.0402 37994.2 999
  85.0676 535.3 14
  99.081 781.7 20
  119.0506 1136.5 29
  121.0299 25037 658
  123.0835 627.6 16
  125.0966 1481 38
  127.1126 1034.3 27
  141.1298 1116.3 29
  147.0089 545.2 14
  151.1119 731.6 19
  169.1207 245.6 6
  171.1392 440.1 11
//