ACCESSION: MSBNK-Antwerp_Univ-AN117902
RECORD_TITLE: Tris(tert-butylphenyl) phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1360
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.113 min

MS$FOCUSED_ION: BASE_PEAK 495.265
MS$FOCUSED_ION: PRECURSOR_M/Z 495.2659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 125134.84
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$SPLASH: splash10-0002-0000900000-c95449d6ab645d288012
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 8.14
  327.0775 C18H16O4P+ 2 327.0781 -1.84
  328.0804 C18H17O4P+ 3 328.0859 -16.75
  383.1408 C22H24O4P+ 2 383.1407 0.38
  384.1426 C22H25O4P+ 3 384.1485 -15.35
  439.2023 C26H32O4P+ 1 439.2033 -2.23
  440.2064 C26H33O4P+ 2 440.2111 -10.78
  495.2647 C30H40O4P+ 1 495.2659 -2.39
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0703 1120.9 13
  327.0775 4249.2 52
  328.0804 267 3
  383.1408 3435.6 42
  384.1426 819.6 10
  439.2023 10263.9 126
  440.2064 2622.4 32
  495.2647 81008.9 999
//