ACCESSION: MSBNK-Antwerp_Univ-AN119009
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1445
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.149 min

MS$FOCUSED_ION: BASE_PEAK 401.1509
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1669
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50387.92
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$SPLASH: splash10-004i-9310000000-d720dc202ccce83a7266
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 9.79
  55.0548 C4H7+ 1 55.0542 11.2
  65.038 C5H5+ 1 65.0386 -9.56
  69.07 C5H9+ 1 69.0699 1.25
  77.0387 C6H5+ 1 77.0386 1.06
  95.049 C6H7O+ 1 95.0491 -1.77
  151.0545 C12H7+ 2 151.0542 2.11
  152.0621 C12H8+ 2 152.0621 0.01
  153.0703 C12H9+ 2 153.0699 3.08
  157.0048 C6H6O3P+ 2 157.0049 -0.78
  168.0562 C12H8O+ 2 168.057 -4.64
  175.0154 C6H8O4P+ 2 175.0155 -0.4
  215.0255 C12H8O2P+ 1 215.0256 -0.52
  251.0468 C12H12O4P+ 2 251.0468 0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0234 1353.1 66
  55.0548 1851.2 90
  65.038 422.6 20
  69.07 3509.7 172
  77.0387 20383.1 999
  95.049 1945.3 95
  151.0545 513.4 25
  152.0621 4932.6 241
  153.0703 3284.9 160
  157.0048 884 43
  168.0562 346.2 16
  175.0154 2747.3 134
  215.0255 2370.1 116
  251.0468 1181.4 57
//