ACCESSION: MSBNK-Antwerp_Univ-AN114527
RECORD_TITLE: Mono(2-ethyl-5-hydroxyhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1499
AC$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 111442.56
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$SPLASH: splash10-00di-3900000000-2fa6030e5b108a3a9b1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.05 C4H7O- 1 71.0502 -3.47
  77.0394 C6H5- 1 77.0397 -3.02
  99.0811 C6H11O- 1 99.0815 -4.01
  113.0976 C7H13O- 1 113.0972 3.38
  121.0291 C7H5O2- 1 121.0295 -3.39
  125.0965 C8H13O- 1 125.0972 -5.53
  129.0913 C7H13O2- 1 129.0921 -6.15
  143.1076 C8H15O2- 1 143.1078 -1.28
  145.1232 C8H17O2- 1 145.1234 -1.58
  147.0082 C8H3O3- 1 147.0088 -3.85
  293.1395 C16H21O5- 1 293.1394 0.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.05 361.1 6
  77.0394 22498.1 397
  99.0811 915.3 16
  113.0976 560 9
  121.0291 56481.8 999
  125.0965 404.7 7
  129.0913 242.3 4
  143.1076 4558.2 80
  145.1232 7143.4 126
  147.0082 1273.5 22
  293.1395 780.5 13
//