ACCESSION: MSBNK-Antwerp_Univ-AN117910
RECORD_TITLE: Tris(tert-butylphenyl) phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1302
AC$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 38967.64
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$SPLASH: splash10-0a4i-9331000000-12b10c49178f5ee68e3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0219 C4H3+ 1 51.0229 -20.61
  57.0701 C4H9+ 1 57.0699 3.99
  77.0386 C6H5+ 1 77.0386 0.93
  95.0489 C6H7O+ 1 95.0491 -2.4
  105.0715 C8H9+ 1 105.0699 15.36
  151.0529 C5H12O3P+ 2 151.0519 6.93
  152.0612 C12H8+ 2 152.0621 -5.57
  153.069 C12H9+ 2 153.0699 -5.48
  168.0555 C5H13O4P+ 2 168.0546 5.65
  215.0255 C12H8O2P+ 1 215.0256 -0.47
  228.0938 C18H12+ 2 228.0934 1.84
  229.1008 C18H13+ 2 229.1012 -1.56
  233.0357 C12H10O3P+ 2 233.0362 -2.02
  251.0454 C12H12O4P+ 2 251.0468 -5.35
  291.0575 C18H12O2P+ 1 291.0569 1.89
  327.0769 C18H16O4P+ 2 327.0781 -3.44
  328.0812 C18H17O4P+ 3 328.0859 -14.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0219 257.9 17
  57.0701 14539.3 999
  77.0386 1849.3 127
  95.0489 411.4 28
  105.0715 236.2 16
  151.0529 594.6 40
  152.0612 2503.2 171
  153.069 2831.6 194
  168.0555 268.2 18
  215.0255 2986 205
  228.0938 1270 87
  229.1008 412.1 28
  233.0357 771.4 53
  251.0454 1677.4 115
  291.0575 281.5 19
  327.0769 2449.3 168
  328.0812 352.7 24
//