ACCESSION: MSBNK-Antwerp_Univ-AN119010
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1100
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 401.1507
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1669
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46215.14
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$SPLASH: splash10-004i-9200000000-844baced41014b0cc5ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 7.89
  55.0547 C4H7+ 1 55.0542 8.41
  65.0394 C5H5+ 1 65.0386 12.03
  69.0699 C5H9+ 1 69.0699 0.7
  73.0642 C4H9O+ 1 73.0648 -8.63
  77.0389 C6H5+ 1 77.0386 4.6
  95.0494 C6H7O+ 1 95.0491 2.39
  98.9826 H4O4P+ 1 98.9842 -15.4
  127.0541 C10H7+ 2 127.0542 -0.62
  138.9941 C6H4O2P+ 1 138.9943 -2.02
  151.0534 C12H7+ 2 151.0542 -5.74
  152.0617 C12H8+ 2 152.0621 -2.33
  153.0691 C12H9+ 2 153.0699 -4.87
  168.057 C12H8O+ 2 168.057 0.42
  175.0155 C6H8O4P+ 2 175.0155 -0.02
  215.0245 C12H8O2P+ 1 215.0256 -5.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0233 4665 200
  55.0547 1819.8 78
  65.0394 245.5 10
  69.0699 1303.8 55
  73.0642 242.2 10
  77.0389 23278.6 999
  95.0494 1190.2 51
  98.9826 316.8 13
  127.0541 239.8 10
  138.9941 212.4 9
  151.0534 856 36
  152.0617 6429.5 275
  153.0691 832.5 35
  168.057 1470.3 63
  175.0155 586.1 25
  215.0245 276.9 11
//