ACCESSION: MSBNK-Antwerp_Univ-AN117908
RECORD_TITLE: Tris(tert-butylphenyl) phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 0.112 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 67657.62
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$SPLASH: splash10-056r-4009000000-4044734c2f02d18b0e2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 6.9
  153.0695 C12H9+ 2 153.0699 -2.73
  168.0539 C5H13O4P+ 2 168.0546 -4.41
  171.0808 C12H11O+ 2 171.0804 1.84
  215.0248 C12H8O2P+ 1 215.0256 -3.93
  228.0921 C11H17O3P+ 2 228.091 5.11
  229.0961 C11H18O3P+ 2 229.0988 -11.94
  233.0352 C12H10O3P+ 2 233.0362 -4.4
  247.1104 C11H20O4P+ 2 247.1094 3.97
  251.0448 C12H12O4P+ 2 251.0468 -8.01
  327.0779 C18H16O4P+ 2 327.0781 -0.44
  328.0802 C18H17O4P+ 3 328.0859 -17.35
  383.1402 C22H24O4P+ 2 383.1407 -1.34
  384.1438 C22H25O4P+ 3 384.1485 -12.16
  439.2019 C26H32O4P+ 1 439.2033 -3.06
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0703 19152.9 640
  153.0695 1462 48
  168.0539 241 8
  171.0808 256.2 8
  215.0248 859.5 28
  228.0921 280.8 9
  229.0961 225.6 7
  233.0352 1018.8 34
  247.1104 200.3 6
  251.0448 561.7 18
  327.0779 29883.7 999
  328.0802 3773.5 126
  383.1402 3147.4 105
  384.1438 734.8 24
  439.2019 464.9 15
//