ACCESSION: MSBNK-Antwerp_Univ-AN119012
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1493
AC$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 55368.71
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$SPLASH: splash10-0fb9-9300000000-7c04b6766e202115a7f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0237 C4H3+ 1 51.0229 14.85
  53.0384 C4H5+ 1 53.0386 -3.33
  55.0546 C4H7+ 1 55.0542 7.06
  65.0386 C5H5+ 1 65.0386 1.09
  69.0702 C5H9+ 1 69.0699 4.45
  77.0389 C6H5+ 1 77.0386 3.91
  95.0496 C6H7O+ 1 95.0491 5.21
  127.0545 C10H7+ 2 127.0542 1.76
  151.0535 C12H7+ 2 151.0542 -4.67
  152.0622 C12H8+ 2 152.0621 0.86
  153.0685 C5H14O3P+ 2 153.0675 6.54
  157.0058 C6H6O3P+ 2 157.0049 5.97
  168.0575 C12H8O+ 2 168.057 3.13
  175.0153 C6H8O4P+ 2 175.0155 -0.77
  215.0261 C12H8O2P+ 1 215.0256 2.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0237 4812.6 191
  53.0384 340.6 13
  55.0546 1512.6 60
  65.0386 316.7 12
  69.0702 2275.6 90
  77.0389 25051.8 999
  95.0496 2563.7 102
  127.0545 834.3 33
  151.0535 1281.1 51
  152.0622 8016.7 319
  153.0685 1099.7 43
  157.0058 422.7 16
  168.0575 825.1 32
  175.0153 1958.4 78
  215.0261 755.1 30
//