ACCESSION: MSBNK-Antwerp_Univ-AN119011
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-812
AC$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 55158.04
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$SPLASH: splash10-004i-9300000000-f35ddce4aac7054ccf49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 8.13
  55.0545 C4H7+ 1 55.0542 4.82
  69.0703 C5H9+ 1 69.0699 5.53
  77.039 C6H5+ 1 77.0386 5
  95.05 C6H7O+ 1 95.0491 9.37
  129.0096 C5H6O2P+ 1 129.01 -3.06
  151.0542 C12H7+ 2 151.0542 -0.47
  152.0621 C12H8+ 2 152.0621 0.05
  153.0691 C12H9+ 2 153.0699 -5.4
  157.0048 C6H6O3P+ 2 157.0049 -0.54
  168.0574 C12H8O+ 2 168.057 2.31
  175.0155 C6H8O4P+ 2 175.0155 -0.08
  215.0261 C12H8O2P+ 1 215.0256 1.99
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0233 2063.7 81
  55.0545 2075.4 81
  69.0703 3385.5 133
  77.039 25328.2 999
  95.05 2110.7 83
  129.0096 288.9 11
  151.0542 1426 56
  152.0621 6366.2 251
  153.0691 2076.4 81
  157.0048 487.8 19
  168.0574 1114.2 43
  175.0155 1814.1 71
  215.0261 1189.7 46
//