ACCESSION: MSBNK-Antwerp_Univ-AN119001
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1323
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.113 min

MS$FOCUSED_ION: BASE_PEAK 251.0474
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1669
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 80678.52
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$SPLASH: splash10-0udi-0090000000-08293ca35a45f0a8b946
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0696 C5H9+ 1 69.0699 -4.24
  77.0376 C6H5+ 1 77.0386 -12.39
  111.1174 C8H15+ 1 111.1168 5.32
  129.1265 C8H17O+ 2 129.1274 -7.28
  152.0628 C12H8+ 2 152.0621 5.03
  153.0685 C5H14O3P+ 2 153.0675 6.21
  251.0471 C12H12O4P+ 2 251.0468 1.26
  252.0509 C12H13O4P+ 2 252.0546 -14.53
  361.1522 C20H26O4P+ 1 361.1563 -11.46
  379.1668 C20H28O5P+ 1 379.1669 -0.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0696 3391.4 52
  77.0376 467.8 7
  111.1174 2507.2 38
  129.1265 1123.5 17
  152.0628 210.1 3
  153.0685 264.5 4
  251.0471 64935.4 999
  252.0509 3021.3 46
  361.1522 205.8 3
  379.1668 819.2 12
//