ACCESSION: MSBNK-Antwerp_Univ-AN119005
RECORD_TITLE: 5-Hydroxy-2-ethylhexyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1453
AC$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 87981.19
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$SPLASH: splash10-0udi-4290000000-90cc3c938a1bf495e28c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0547 C4H7+ 1 55.0542 7.7
  57.0698 C4H9+ 1 57.0699 -2.12
  59.0487 C3H7O+ 1 59.0491 -7.42
  69.0701 C5H9+ 1 69.0699 3.25
  77.0386 C6H5+ 1 77.0386 0.36
  95.0485 C6H7O+ 1 95.0491 -7.03
  111.1167 C8H15+ 2 111.1168 -0.89
  152.0624 C12H8+ 2 152.0621 2.03
  153.0695 C12H9+ 2 153.0699 -2.53
  154.074 C5H15O3P+ 2 154.0753 -8.6
  156.9886 C9HO3+ 1 156.992 -22.06
  157.0056 C6H6O3P+ 2 157.0049 4.19
  168.0562 C12H8O+ 2 168.057 -4.65
  175.0148 C6H8O4P+ 2 175.0155 -3.83
  215.0262 C12H8O2P+ 1 215.0256 2.55
  233.0364 C12H10O3P+ 2 233.0362 0.79
  251.0468 C12H12O4P+ 2 251.0468 0.13
  252.0497 C12H13O4P+ 1 252.0546 -19.58
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0547 1476.7 37
  57.0698 564.8 14
  59.0487 377.1 9
  69.0701 11089.3 280
  77.0386 7123.1 180
  95.0485 2562.2 64
  111.1167 601.7 15
  152.0624 1510.6 38
  153.0695 6732.1 170
  154.074 390 9
  156.9886 239.3 6
  157.0056 974.8 24
  168.0562 250.5 6
  175.0148 1277.1 32
  215.0262 2733.7 69
  233.0364 3408.3 86
  251.0468 39526.6 999
  252.0497 2176.3 55
//