ACCESSION: MSBNK-Antwerp_Univ-AN114530
RECORD_TITLE: Mono(2-ethyl-5-hydroxyhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1474
AC$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 58978.89
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$SPLASH: splash10-004i-9300000000-833fd3660ab554d0a933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0497 C4H7O- 1 71.0502 -7.44
  75.0257 C6H3- 1 75.024 21.7
  77.0403 C6H5- 1 77.0397 8.21
  99.0816 C6H11O- 1 99.0815 0.44
  101.0977 C6H13O- 1 101.0972 4.91
  113.0978 C7H13O- 1 113.0972 5.67
  121.0297 C7H5O2- 1 121.0295 1.5
  143.108 C8H15O2- 1 143.1078 2.06
  147.0089 C8H3O3- 1 147.0088 1.18
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.0497 747.4 23
  75.0257 1090.5 34
  77.0403 31497.8 999
  99.0816 1581.4 50
  101.0977 288.4 9
  113.0978 640.5 20
  121.0297 11280.2 357
  143.108 335.5 10
  147.0089 870 27
//