ACCESSION: MSBNK-Antwerp_Univ-AN117907
RECORD_TITLE: Tris(tert-butylphenyl) phosphate; LC-ESI-QTOF; MS2; CE: 35eV; R=7000; [M+H]+
DATE: 2021.08.09
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 1179
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(tert-butylphenyl) phosphate
CH$NAME: tris(2-tert-butylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₃₉O₄P
CH$EXACT_MASS: 494.2586
CH$SMILES: CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)(C)C)OC3=CC=CC=C3C(C)(C)C
CH$IUPAC: InChI=1S/C30H39O4P/c1-28(2,3)22-16-10-13-19-25(22)32-35(31,33-26-20-14-11-17-23(26)29(4,5)6)34-27-21-15-12-18-24(27)30(7,8)9/h10-21H,1-9H3
CH$LINK: CAS 28777-70-0
CH$LINK: PUBCHEM CID:3034371
CH$LINK: INCHIKEY SPUXJWDKFVXXBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2298846
CH$LINK: COMPTOX DTXSID00951422

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-944
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.112 min

MS$FOCUSED_ION: BASE_PEAK 495.2657
MS$FOCUSED_ION: PRECURSOR_M/Z 495.2659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 77733.83
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$SPLASH: splash10-004i-3009000000-3afa3b3125b626b17a87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0217 C4H3+ 1 51.0229 -23.84
  57.0704 C4H9+ 1 57.0699 8.54
  77.0394 C6H5+ 1 77.0386 10.51
  152.0586 C5H13O3P+ 2 152.0597 -7.2
  153.0725 C12H9+ 1 153.0699 17.33
  215.0264 C12H8O2P+ 1 215.0256 3.59
  228.0928 C18H12+ 2 228.0934 -2.38
  233.0348 C12H10O3P+ 2 233.0362 -6.01
  251.0492 C19H7O+ 2 251.0491 0.05
  327.078 C18H16O4P+ 2 327.0781 -0.09
  328.0811 C18H17O4P+ 3 328.0859 -14.6
  383.1409 C22H24O4P+ 2 383.1407 0.6
  384.1435 C22H25O4P+ 3 384.1485 -13.01
  439.2027 C26H32O4P+ 1 439.2033 -1.32
  440.204 C29H28O4+ 2 440.1982 13.04
  495.2668 C30H40O4P+ 1 495.2659 1.89
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0217 239.8 6
  57.0704 16850.6 472
  77.0394 412.3 11
  152.0586 203.4 5
  153.0725 558.4 15
  215.0264 713.1 19
  228.0928 395.8 11
  233.0348 418.1 11
  251.0492 620 17
  327.078 35635 999
  328.0811 3703 103
  383.1409 8960.2 251
  384.1435 1832.1 51
  439.2027 2121.4 59
  440.204 359.4 10
  495.2668 225.3 6
//