ACCESSION: MSBNK-Antwerp_Univ-AN119007
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1148
AC$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 64009.89
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$SPLASH: splash10-0ufr-9650000000-b8e8c16f04a061e7a112
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 7.64
  55.0546 C4H7+ 1 55.0542 7.48
  67.0545 C5H7+ 1 67.0542 4.32
  69.0699 C5H9+ 1 69.0699 0.78
  77.0386 C6H5+ 1 77.0386 0.22
  95.0495 C6H7O+ 1 95.0491 4.16
  98.9839 H4O4P+ 1 98.9842 -2.86
  111.1155 CH20O3P+ 2 111.1145 9.53
  151.0527 C5H12O3P+ 2 151.0519 5.58
  152.062 C12H8+ 2 152.0621 -0.27
  153.0696 C12H9+ 2 153.0699 -1.97
  154.0727 C5H15O3P+ 1 154.0753 -17.13
  157.005 C6H6O3P+ 2 157.0049 0.32
  175.0155 C6H8O4P+ 2 175.0155 -0.05
  215.0256 C12H8O2P+ 1 215.0256 -0.24
  216.0312 C12H9O2P+ 1 216.0335 -10.66
  233.0379 C19H5+ 2 233.0386 -3.07
  251.0472 C12H12O4P+ 2 251.0468 1.81
  252.0501 C12H13O4P+ 1 252.0546 -17.79
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0233 1101.6 78
  55.0546 1603.6 113
  67.0545 207.4 14
  69.0699 6318 448
  77.0386 14063 999
  95.0495 2824.5 200
  98.9839 356 25
  111.1155 332.4 23
  151.0527 1012.2 71
  152.062 5044 358
  153.0696 7513.6 533
  154.0727 498.2 35
  157.005 1606.1 114
  175.0155 1718 122
  215.0256 3599.4 255
  216.0312 238.7 16
  233.0379 1795.5 127
  251.0472 9689.6 688
  252.0501 784.4 55
//