ACCESSION: MSBNK-Antwerp_Univ-AN119006
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1345
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 401.1512
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1669
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 80681.49
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$SPLASH: splash10-0udi-8490000000-3d58e0638c98a6c0e1bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.024 C4H3+ 1 51.0229 21.38
  55.0542 C4H7+ 1 55.0542 0.02
  69.0701 C5H9+ 1 69.0699 2.94
  77.0387 C6H5+ 1 77.0386 1.38
  95.049 C6H7O+ 1 95.0491 -1.21
  111.1172 C8H15+ 2 111.1168 3.33
  129.0099 C5H6O2P+ 1 129.01 -0.55
  151.0534 C12H7+ 2 151.0542 -5.46
  152.0621 C12H8+ 2 152.0621 0.19
  153.0697 C12H9+ 2 153.0699 -1.12
  154.073 C5H15O3P+ 1 154.0753 -15.41
  157.0043 C6H6O3P+ 2 157.0049 -3.97
  168.0563 C12H8O+ 2 168.057 -3.73
  175.0155 C6H8O4P+ 2 175.0155 0.16
  215.025 C12H8O2P+ 1 215.0256 -3.21
  233.0363 C12H10O3P+ 2 233.0362 0.36
  234.1294 C14H18O3+ 1 234.125 18.66
  251.0471 C12H12O4P+ 2 251.0468 1.5
  252.051 C12H13O4P+ 2 252.0546 -14.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.024 598.1 25
  55.0542 2801.8 118
  69.0701 9688 410
  77.0387 12020.1 509
  95.049 3779.9 160
  111.1172 257.1 10
  129.0099 294 12
  151.0534 420.1 17
  152.0621 2360 100
  153.0697 8645.1 366
  154.073 1107.4 46
  157.0043 1048.4 44
  168.0563 362.5 15
  175.0155 2282.1 96
  215.025 3136.7 133
  233.0363 2287.2 97
  234.1294 267.3 11
  251.0471 23548.8 999
  252.051 1445.8 61
//