ACCESSION: MSBNK-Athens_Univ-AU247602
RECORD_TITLE: Tricresylphosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2476

CH$NAME: Tricresylphosphate
CH$NAME: Tri-P-cresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177458
CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1
CH$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$LINK: CAS 78-32-0
CH$LINK: PUBCHEM CID:6529
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6281
CH$LINK: COMPTOX DTXSID5052676

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.757 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 369.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0009000000-8e25df52e7b3e9a43467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0758 C6H15O3P+ 2 166.0753 2.8
  181.1009 C14H13+ 2 181.1012 -1.67
  256.1224 C13H21O3P+ 2 256.1223 0.41
  261.0666 C14H14O3P+ 2 261.0675 -3.36
  279.0769 C14H16O4P+ 2 279.0781 -4.16
  369.125 C21H22O4P+ 1 369.125 -0.09
  370.1277 C20[13]CH22O4P+ 1 370.1289 -3.24
  371.1305 C19[13]C2H22O4P+ 1 371.1323 -4.78
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  166.0758 2416 14
  181.1009 1200 6
  256.1224 884 5
  261.0666 3332 19
  279.0769 992 5
  369.125 171848 999
  370.1277 41456 240
  371.1305 5516 32
//