ACCESSION: MSBNK-Antwerp_Univ-AN114526
RECORD_TITLE: Mono(2-ethyl-5-hydroxyhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1485
AC$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$FOCUSED_ION: BASE_PEAK 293.14
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 131693.2
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$SPLASH: splash10-00di-1900000000-b397ea59518fc1731fd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0397 C6H5- 1 77.0397 0.82
  83.0496 C5H7O- 1 83.0502 -7.52
  83.0863 C6H11- 1 83.0866 -4.5
  97.1014 C7H13- 1 97.1023 -8.77
  99.0813 C6H11O- 1 99.0815 -2.74
  113.0979 C7H13O- 1 113.0972 6.04
  119.0141 C7H3O2- 1 119.0139 2.21
  121.0294 C7H5O2- 1 121.0295 -1
  127.112 C8H15O- 1 127.1128 -6.25
  143.1075 C8H15O2- 1 143.1078 -1.68
  145.123 C8H17O2- 1 145.1234 -2.51
  147.0075 C8H3O3- 1 147.0088 -8.54
  293.1396 C16H21O5- 1 293.1394 0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0397 11467.7 207
  83.0496 208.2 3
  83.0863 485.3 8
  97.1014 434.8 7
  99.0813 488.8 8
  113.0979 599.9 10
  119.0141 278.5 5
  121.0294 55331 999
  127.112 519.6 9
  143.1075 6388.1 115
  145.123 24393.1 440
  147.0075 1213.2 21
  293.1396 9726.3 175
//