ACCESSION: MSBNK-Antwerp_Univ-AN114528
RECORD_TITLE: Mono(2-ethyl-5-hydroxyhexyl)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 1145
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-hydroxyhexyl)phthalate
CH$NAME: Mono(2-ethyl-5-hydroxyhexyl) phthalate
CH$NAME: 2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₂O₅
CH$EXACT_MASS: 294.1467
CH$SMILES: CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
CH$LINK: CAS 40321-99-1
CH$LINK: CHEBI 132607
CH$LINK: PUBCHEM CID:170295
CH$LINK: INCHIKEY RYPQSGURZSTFSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 148902
CH$LINK: COMPTOX DTXSID50873160

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1491
AC$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 3.406 min

MS$FOCUSED_ION: BASE_PEAK 293.1405
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 94923.28
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$SPLASH: splash10-00fr-6900000000-42a67f049a21870ce568
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0349 C3H5O- 1 57.0346 5.57
  75.0232 C6H3- 1 75.024 -10.88
  77.0402 C6H5- 1 77.0397 6.27
  99.0817 C6H11O- 1 99.0815 1.4
  113.0973 C7H13O- 1 113.0972 1.35
  121.0297 C7H5O2- 1 121.0295 1.72
  143.1077 C8H15O2- 1 143.1078 -0.65
  145.1232 C8H17O2- 1 145.1234 -1.32
  147.0085 C8H3O3- 1 147.0088 -1.81
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0349 408.4 10
  75.0232 300.7 7
  77.0402 30284.5 748
  99.0817 1078.1 26
  113.0973 453.6 11
  121.0297 40437.7 999
  143.1077 3128.6 77
  145.1232 1874 46
  147.0085 1378.8 34
//