ACCESSION: MSBNK-Antwerp_Univ-AN117701
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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 1177
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-o-tolyl phosphate
CH$NAME: Tri-O-cresyl phosphate
CH$NAME: tris(2-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
CH$LINK: CAS 78-30-8
CH$LINK: PUBCHEM CID:6527
CH$LINK: INCHIKEY YSMRWXYRXBRSND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106216
CH$LINK: COMPTOX DTXSID6032192

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-1449
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min

MS$FOCUSED_ION: BASE_PEAK 369.1253
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 322829.65
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$SPLASH: splash10-014i-0009000000-28273b553a9465947939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0233 C5H3+ 1 63.0229 6.7
  65.0381 C5H5+ 1 65.0386 -7.29
  91.0541 C7H7+ 2 91.0542 -1.89
  105.0701 C8H9+ 2 105.0699 2.21
  107.0499 C7H7O+ 1 107.0491 6.65
  153.0687 C12H9+ 2 153.0699 -7.68
  165.0693 C13H9+ 2 165.0699 -3.29
  166.0777 C13H10+ 2 166.0777 0.06
  179.0853 C14H11+ 2 179.0855 -1.53
  181.1023 C14H13+ 2 181.1012 6.39
  182.1041 C7H19O3P+ 1 182.1066 -14.1
  187.0149 C7H8O4P+ 2 187.0155 -3.11
  189.0303 C7H10O4P+ 2 189.0311 -4.33
  197.0949 C7H18O4P+ 2 197.0937 5.99
  199.1139 C14H15O+ 2 199.1117 10.59
  243.0578 C14H12O2P+ 1 243.0569 3.34
  255.1171 C20H15+ 2 255.1168 1.1
  256.1216 C13H21O3P+ 2 256.1223 -2.53
  261.0685 C14H14O3P+ 2 261.0675 3.65
  277.0628 C14H14O4P+ 2 277.0624 1.29
  279.0787 C14H16O4P+ 2 279.0781 2.35
  369.1251 C21H22O4P+ 1 369.125 0.14
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0233 267.8 1
  65.0381 1143.7 4
  91.0541 3146 11
  105.0701 274.6 1
  107.0499 656 2
  153.0687 875.2 3
  165.0693 1723.9 6
  166.0777 3218.1 12
  179.0853 778.1 2
  181.1023 592.9 2
  182.1041 360 1
  187.0149 289.9 1
  189.0303 488.6 1
  197.0949 447.1 1
  199.1139 351.7 1
  243.0578 559.4 2
  255.1171 454.4 1
  256.1216 505.8 1
  261.0685 765.2 2
  277.0628 989.8 3
  279.0787 529.4 1
  369.1251 265998.5 999
//