ACCESSION: MSBNK-Antwerp_Univ-AN113426
RECORD_TITLE: Mono(2-ethyl-5-hydroxyhexyl) adipate; LC-ESI-QTOF; MS2; CE: 10eV; 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 1134
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-hydroxyhexyl) adipate
CH$NAME: 6-(2-Ethyl-5-hydroxy-hexoxy)-6-oxo-hexanoic acid
CH$NAME: 6-(2-ethyl-5-hydroxyhexoxy)-6-oxohexanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₆O₅
CH$EXACT_MASS: 274.1780
CH$SMILES: CCC(CCC(C)O)COC(=O)CCCCC(=O)O
CH$IUPAC: InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)
CH$LINK: CAS 134998-71-3
CH$LINK: PUBCHEM CID:154455
CH$LINK: INCHIKEY GUWFIYHOYMKEJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 136080
CH$LINK: COMPTOX DTXSID30928844

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1483
AC$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 3.765 min

MS$FOCUSED_ION: BASE_PEAK 273.1713
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1707
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 67537.05
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$SPLASH: splash10-001i-9000000000-1d035816a169b754d344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0343 C5H5O- 1 81.0346 -3.77
  83.0504 C5H7O- 1 83.0502 2.25
  101.0587 C5H9O2- 1 101.0608 -20.46
  109.029 C6H5O2- 1 109.0295 -4.87
  111.0823 C7H11O- 1 111.0815 7.19
  127.0401 C6H7O3- 1 127.0401 0.13
  145.0507 C6H9O4- 1 145.0506 0.47
  145.124 C8H17O2- 1 145.1234 3.94
  273.1718 C14H25O5- 1 273.1707 4.03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  81.0343 4565 101
  83.0504 44819.7 999
  101.0587 267.9 5
  109.029 222.6 4
  111.0823 206.1 4
  127.0401 1574 35
  145.0507 593.9 13
  145.124 292.9 6
  273.1718 3916.8 87
//