ACCESSION: MSBNK-Antwerp_Univ-AN116027
RECORD_TITLE: Mono(2-ethyl-5-carboxypentyl) adipate; LC-ESI-QTOF; MS2; CE: 15eV; 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 1160
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-carboxypentyl) adipate
CH$NAME: 5-(5-carboxypentanoyloxymethyl)heptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₄O₆
CH$EXACT_MASS: 288.1573
CH$SMILES: CCC(CCCC(=O)O)COC(=O)CCCCC(=O)O
CH$IUPAC: InChI=1S/C14H24O6/c1-2-11(6-5-8-13(17)18)10-20-14(19)9-4-3-7-12(15)16/h11H,2-10H2,1H3,(H,15,16)(H,17,18)
CH$LINK: PUBCHEM CID:155898863
CH$LINK: INCHIKEY GSEREAHHKPORII-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1487
AC$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 5.285 min

MS$FOCUSED_ION: BASE_PEAK 287.1504
MS$FOCUSED_ION: PRECURSOR_M/Z 287.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29331.01
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$SPLASH: splash10-0f8a-5900000000-69bd2669913b7100fe85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0351 C5H5O- 1 81.0346 5.96
  83.0499 C5H7O- 1 83.0502 -4.13
  101.061 C5H9O2- 1 101.0608 1.55
  113.0955 C7H13O- 1 113.0972 -15.36
  127.0419 C6H7O3- 1 127.0401 14.18
  145.0507 C6H9O4- 1 145.0506 0.4
  159.1024 C8H15O3- 1 159.1027 -1.88
  287.1502 C14H23O6- 1 287.15 0.59
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.0351 833.3 103
  83.0499 8053.1 999
  101.061 5452.5 676
  113.0955 303.1 37
  127.0419 546 67
  145.0507 6028.9 747
  159.1024 2038.8 252
  287.1502 386.5 47
//