ACCESSION: MSBNK-Antwerp_Univ-AN115825
RECORD_TITLE: Mono(2-ethyl-5-carboxypentyl) terephthalate; LC-ESI-QTOF; MS2; CE: 5eV; 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 1158
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-carboxypentyl) terephthalate
CH$NAME: Mono-2-ethyl-5-carboxypentyl terephthalate
CH$NAME: 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀O₆
CH$EXACT_MASS: 308.1260
CH$SMILES: CCC(CCCC(=O)O)COC(=O)C1=CC=C(C=C1)C(=O)O
CH$IUPAC: InChI=1S/C16H20O6/c1-2-11(4-3-5-14(17)18)10-22-16(21)13-8-6-12(7-9-13)15(19)20/h6-9,11H,2-5,10H2,1H3,(H,17,18)(H,19,20)
CH$LINK: CHEBI 165207
CH$LINK: PUBCHEM CID:145459123
CH$LINK: INCHIKEY BIQPFHSSQDGFTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95761302

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1371
AC$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 0.792 min

MS$FOCUSED_ION: BASE_PEAK 955.9729
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17324.49
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$SPLASH: splash10-014i-0901000000-702a5269433a9b13844e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0299 C7H5O2- 1 121.0295 3.29
  141.0908 C8H13O2- 1 141.0921 -9.38
  165.0193 C8H5O4- 1 165.0193 -0.16
  307.1205 C16H19O6- 1 307.1187 5.97
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  121.0299 1156.7 107
  141.0908 200.8 18
  165.0193 10727.2 999
  307.1205 2311.5 215
//