ACCESSION: MSBNK-Antwerp_Univ-AN115328
RECORD_TITLE: Mono-(2-ethyl-5-carboxypentyl) phthalate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
DATE: 2021.08.06
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 1153
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-(2-ethyl-5-carboxypentyl) phthalate
CH$NAME: 2-Ethyl-5-carboxypentyl phthalate
CH$NAME: 2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀O₆
CH$EXACT_MASS: 308.1260
CH$SMILES: CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
CH$LINK: CAS 40809-41-4
CH$LINK: CHEBI 132611
CH$LINK: PUBCHEM CID:148386
CH$LINK: INCHIKEY XFGRNAPKLGXDGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 130805
CH$LINK: COMPTOX DTXSID20873152

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1452
AC$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 0.650 min

MS$FOCUSED_ION: BASE_PEAK 159.1033
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36550.27
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$SPLASH: splash10-0a4i-0900000000-64a1277eb7f0e2c0c38e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0398 C6H5- 1 77.0397 2.03
  95.0504 C6H7O- 1 95.0502 1.63
  113.098 C7H13O- 1 113.0972 7.45
  115.1121 C7H15O- 1 115.1128 -6.58
  121.0303 C7H5O2- 1 121.0295 6.23
  141.0927 C8H13O2- 1 141.0921 4.08
  157.0872 C8H13O3- 1 157.087 0.91
  159.1034 C8H15O3- 1 159.1027 4.9
  165.0204 C8H5O4- 1 165.0193 6.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0398 1833.4 123
  95.0504 239 16
  113.098 7268.5 490
  115.1121 393.2 26
  121.0303 3337.1 225
  141.0927 291.2 19
  157.0872 813.9 54
  159.1034 14797.4 999
  165.0204 221.5 14
//