ACCESSION: MSBNK-UFZ-WANA081505070APH
RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tricresylphosphate
CH$NAME: Tricresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.117745782
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$LINK: CAS 78-30-8
CH$LINK: PUBCHEM CID:6529
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6281
CH$LINK: COMPTOX DTXSID5052676

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.886 min

MS$FOCUSED_ION: BASE_PEAK 369.1263
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3161037.75
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 3.11.2

PK$SPLASH: splash10-014i-0009000000-bbd3c7cb8c8f482bc389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0494 C7H7O+ 1 107.0491 2.78
  165.0696 C13H9+ 1 165.0699 -1.41
  166.0777 C13H10+ 1 166.0777 -0.11
  181.1012 C14H13+ 1 181.1012 0.01
  189.0311 C7H10O4P+ 1 189.0311 -0.34
  199.1117 C14H15O+ 1 199.1117 -0.19
  243.0574 C14H12O2P+ 1 243.0569 2.03
  256.1245 C20H16+ 1 256.1247 -0.53
  261.0674 C14H14O3P+ 1 261.0675 -0.35
  271.1485 C21H19+ 1 271.1481 1.46
  279.0777 C14H16O4P+ 1 279.0781 -1.42
  369.1249 C21H22O4P+ 1 369.125 -0.46
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.0494 23463.7 3
  165.0696 32333.1 5
  166.0777 135806.9 21
  181.1012 111734 17
  189.0311 29713.2 4
  199.1117 40947.9 6
  243.0574 45093.1 7
  256.1245 58807.7 9
  261.0674 219295.1 35
  271.1485 11920.7 1
  279.0777 40857.5 6
  369.1249 6255164.5 999
//