ACCESSION: MSBNK-Antwerp_Univ-AN117909
RECORD_TITLE: Tris(tert-butylphenyl) phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1298
AC$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 60457.44
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$SPLASH: splash10-056r-6119000000-e63e9da61c772884eb4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0704 C4H9+ 1 57.0699 9.46
  91.0546 C7H7+ 1 91.0542 4.11
  129.0694 C10H9+ 2 129.0699 -3.38
  152.0597 C5H13O3P+ 2 152.0597 0.2
  153.0692 C12H9+ 2 153.0699 -4.66
  157.0047 C6H6O3P+ 2 157.0049 -1.07
  171.0796 C12H11O+ 2 171.0804 -4.95
  215.0255 C12H8O2P+ 1 215.0256 -0.52
  228.0916 C11H17O3P+ 2 228.091 2.55
  229.0992 C11H18O3P+ 2 229.0988 1.57
  233.0348 C12H10O3P+ 2 233.0362 -6.23
  251.0462 C12H12O4P+ 2 251.0468 -2.16
  327.0778 C18H16O4P+ 2 327.0781 -0.79
  328.0824 C18H17O4P+ 2 328.0859 -10.78
  383.1428 C29H19O+ 2 383.143 -0.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0704 19174.6 815
  91.0546 223.5 9
  129.0694 213.3 9
  152.0597 980.8 41
  153.0692 1804.6 76
  157.0047 214.9 9
  171.0796 790.6 33
  215.0255 1471 62
  228.0916 700.9 29
  229.0992 944.7 40
  233.0348 1484.1 63
  251.0462 1129.1 47
  327.0778 23500.7 999
  328.0824 2339.9 99
  383.1428 714.1 30
//