ACCESSION: MSBNK-Antwerp_Univ-AN119004
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.08.11
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 1190
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 5-Hydroxy-2-ethylhexyl diphenyl phosphate
CH$NAME: 2-Ethyl-5-hydroxyhexyl diphenyl phosphate
CH$NAME: (2-ethyl-5-hydroxyhexyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₇O₅P
CH$EXACT_MASS: 378.1596
CH$SMILES: CCC(CCC(C)O)COP(=O)(Oc1ccccc1)Oc2ccccc2
CH$IUPAC: InChI=1S/C20H27O5P/c1-3-18(15-14-17(2)21)16-23-26(22,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-13,17-18,21H,3,14-16H2,1-2H3
CH$LINK: PUBCHEM CID:134818005
CH$LINK: INCHIKEY PZMFWNXABLTZRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 107438697

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1422
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 401.1512
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1669
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 87724.24
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$SPLASH: splash10-0udi-1090000000-8acfe380df57326e8515
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.15
  69.0699 C5H9+ 1 69.0699 0.89
  70.0766 C5H10+ 1 70.0777 -15.1
  77.0382 C6H5+ 1 77.0386 -5.14
  95.0494 C6H7O+ 1 95.0491 2.5
  111.1168 C8H15+ 2 111.1168 0.2
  129.1275 C8H17O+ 2 129.1274 1.14
  152.0613 C12H8+ 2 152.0621 -4.92
  153.0693 C12H9+ 2 153.0699 -3.72
  157.0035 C6H6O3P+ 2 157.0049 -9.15
  175.0167 C13H3O+ 2 175.0178 -6.35
  215.0257 C12H8O2P+ 1 215.0256 0.17
  233.0363 C12H10O3P+ 2 233.0362 0.29
  251.0471 C12H12O4P+ 2 251.0468 1.38
  252.0501 C12H13O4P+ 1 252.0546 -17.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 1238.1 21
  69.0699 8669.4 150
  70.0766 371.7 6
  77.0382 3239.2 56
  95.0494 622.2 10
  111.1168 699.2 12
  129.1275 566.9 9
  152.0613 466.1 8
  153.0693 2546.4 44
  157.0035 312.8 5
  175.0167 257.3 4
  215.0257 1230.3 21
  233.0363 1285.7 22
  251.0471 57588.4 999
  252.0501 4779.5 82
//