ACCESSION: MSBNK-Antwerp_Univ-AN113628
RECORD_TITLE: Mono(2-ethyl-5-hydroxyhexyl) terephthalate; 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 1136
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethyl-5-hydroxyhexyl) terephthalate
CH$NAME: 4-(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)c1ccc(C(=O)O)cc1
CH$IUPAC: InChI=1S/C16H22O5/c1-3-12(5-4-11(2)17)10-21-16(20)14-8-6-13(7-9-14)15(18)19/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,18,19)
CH$LINK: PUBCHEM CID:155898867
CH$LINK: INCHIKEY ODRKAFOVPBFSIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95725027

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1494
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min

MS$FOCUSED_ION: BASE_PEAK 293.1417
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 151708
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$SPLASH: splash10-00fr-7900000000-c8c4bd49cbc30db7049d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0313 C6H4- 1 76.0318 -7.21
  77.0404 C6H5- 1 77.0397 9.45
  121.0303 C7H5O2- 1 121.0295 6.54
  205.1219 C13H17O2- 1 205.1234 -7.13
  220.1461 C14H20O2- 1 220.1469 -3.4
  221.1557 C14H21O2- 1 221.1547 4.3
  236.1028 C13H16O4- 1 236.1054 -10.83
  293.1383 C16H21O5- 1 293.1394 -3.97
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  76.0313 277.9 4
  77.0404 57082 828
  121.0303 68847.9 999
  205.1219 307.6 4
  220.1461 1367.4 19
  221.1557 1710.7 24
  236.1028 462.2 6
  293.1383 252.9 3
//