ACCESSION: MSBNK-Antwerp_Univ-AN117802
RECORD_TITLE: Tri-p-tolyl 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 1178
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-p-tolyl phosphate
CH$NAME: Tricresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS 1330-78-5
CH$LINK: PUBCHEM CID:6529
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6281
CH$LINK: COMPTOX DTXSID5052676

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1313
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min

MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 311556.08
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$SPLASH: splash10-014i-0009000000-42f83a6c0339135e4663
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0374 C5H5+ 1 65.0386 -18.38
  79.0539 C6H7+ 1 79.0542 -4.18
  91.0544 C7H7+ 1 91.0542 1.74
  105.0678 CH14O3P+ 2 105.0675 3.04
  107.0487 C7H7O+ 2 107.0491 -4.13
  153.0087 C7H6O2P+ 1 153.01 -8.76
  153.0686 C5H14O3P+ 2 153.0675 7.33
  165.0693 C13H9+ 2 165.0699 -3.73
  166.0775 C13H10+ 2 166.0777 -1.16
  167.0802 C6H16O3P+ 1 167.0832 -17.61
  179.0853 C14H11+ 2 179.0855 -1.4
  181.1001 C14H13+ 2 181.1012 -6.22
  182.0715 C13H10O+ 2 182.0726 -6.27
  189.0308 C7H10O4P+ 2 189.0311 -1.89
  196.087 C14H12O+ 2 196.0883 -6.4
  199.1095 C7H20O4P+ 2 199.1094 0.48
  241.1006 C19H13+ 2 241.1012 -2.43
  243.0554 C14H12O2P+ 1 243.0569 -6.41
  256.1242 C20H16+ 2 256.1247 -1.96
  257.1247 C13H22O3P+ 1 257.1301 -21.13
  259.0505 C14H12O3P+ 2 259.0519 -5.19
  261.0667 C14H14O3P+ 2 261.0675 -2.96
  279.0797 C21H11O+ 2 279.0804 -2.8
  280.0822 C14H17O4P+ 2 280.0859 -13.36
  351.1147 C21H20O3P+ 1 351.1145 0.64
  369.1245 C21H22O4P+ 1 369.125 -1.32
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0374 410.1 1
  79.0539 419.8 1
  91.0544 3579.4 14
  105.0678 460.3 1
  107.0487 1010.6 4
  153.0087 450.5 1
  153.0686 288.7 1
  165.0693 4004.8 16
  166.0775 5079.1 20
  167.0802 267.3 1
  179.0853 659.3 2
  181.1001 1550 6
  182.0715 258.2 1
  189.0308 327.8 1
  196.087 987.6 4
  199.1095 369.4 1
  241.1006 276 1
  243.0554 3162.9 13
  256.1242 668.7 2
  257.1247 250.4 1
  259.0505 274 1
  261.0667 3204.3 13
  279.0797 947.2 3
  280.0822 329 1
  351.1147 490.8 2
  369.1245 242215.3 999
//