ACCESSION: MSBNK-Antwerp_Univ-AN119008
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1444
AC$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 59715.59
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$SPLASH: splash10-0fb9-9520000000-27f7d08bd33a450d4458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.38
  55.0549 C4H7+ 1 55.0542 12.47
  69.0699 C5H9+ 1 69.0699 0.1
  77.0386 C6H5+ 1 77.0386 0.09
  93.0322 C6H5O+ 1 93.0335 -13.64
  95.0492 C6H7O+ 1 95.0491 0.63
  127.0529 C3H12O3P+ 2 127.0519 8.52
  151.0531 C12H7+ 2 151.0542 -7.45
  152.0622 C12H8+ 2 152.0621 1.13
  153.07 C12H9+ 2 153.0699 0.98
  154.0726 C5H15O3P+ 1 154.0753 -17.42
  157.005 C6H6O3P+ 2 157.0049 0.4
  168.0568 C12H8O+ 2 168.057 -0.82
  175.0153 C6H8O4P+ 2 175.0155 -0.91
  215.026 C12H8O2P+ 1 215.0256 1.5
  233.0353 C12H10O3P+ 2 233.0362 -3.95
  251.0465 C12H12O4P+ 2 251.0468 -0.95
  252.0484 C12H13O4P+ 1 252.0546 -24.54
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0231 1240.2 65
  55.0549 2139.3 113
  69.0699 4469.3 237
  77.0386 18772.7 999
  93.0322 218.6 11
  95.0492 3206.9 170
  127.0529 205.2 10
  151.0531 883 46
  152.0622 5595.8 297
  153.07 6603.6 351
  154.0726 230.6 12
  157.005 1012.3 53
  168.0568 745.2 39
  175.0153 3314 176
  215.026 3645.7 194
  233.0353 556.1 29
  251.0465 3286.7 174
  252.0484 225.2 11
//