ACCESSION: MSBNK-Antwerp_Univ-AN117912
RECORD_TITLE: Tris(tert-butylphenyl) phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1013
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.113 min

MS$FOCUSED_ION: BASE_PEAK 495.2656
MS$FOCUSED_ION: PRECURSOR_M/Z 495.2659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 48247.11
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$SPLASH: splash10-0a6r-9233000000-a5cf6222bc1a06cba9f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 7.67
  77.0388 C6H5+ 1 77.0386 3.15
  91.0545 C7H7+ 1 91.0542 3.11
  105.0696 C8H9+ 2 105.0699 -2.53
  115.0541 C9H7+ 2 115.0542 -1.22
  152.0616 C12H8+ 2 152.0621 -2.65
  153.0692 C12H9+ 2 153.0699 -4.41
  154.0724 C5H15O3P+ 1 154.0753 -18.77
  168.0563 C12H8O+ 2 168.057 -3.85
  171.0797 C12H11O+ 2 171.0804 -4.61
  172.0823 C5H17O4P+ 1 172.0859 -20.89
  215.0256 C12H8O2P+ 1 215.0256 -0.13
  216.0286 C12H9O2P+ 1 216.0335 -22.53
  228.0921 C11H17O3P+ 2 228.091 4.73
  229.1002 C18H13+ 2 229.1012 -4.33
  233.035 C12H10O3P+ 2 233.0362 -5.28
  251.0461 C12H12O4P+ 2 251.0468 -2.56
  327.0773 C18H16O4P+ 2 327.0781 -2.33
  328.0807 C18H17O4P+ 3 328.0859 -15.82
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0703 17803.4 999
  77.0388 2707.4 151
  91.0545 491.3 27
  105.0696 315.2 17
  115.0541 218.8 12
  152.0616 1077.8 60
  153.0692 3285.6 184
  154.0724 306.9 17
  168.0563 336.8 18
  171.0797 685.5 38
  172.0823 230.7 12
  215.0256 3335 187
  216.0286 353.5 19
  228.0921 558.2 31
  229.1002 1099.7 61
  233.035 899 50
  251.0461 2466.7 138
  327.0773 7153.6 401
  328.0807 939.9 52
//