ACCESSION: MSBNK-BAFG-CSL23111014094
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: Industrial_process
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$LINK: CAS 78-32-0
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.924 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014l-3920000000-71a227cb23afa0aa8b21
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0379 75.8 154
  77.0377 14.5 29
  79.0534 19.7 40
  91.0538 315.9 645
  107.0486 44.5 90
  109.064 9.7 19
  141.0698 15.7 32
  152.0614 11.3 23
  153.0101 10.2 20
  153.0696 18 36
  165.0708 488.8 999
  166.0784 282.4 577
  178.078 29.5 60
  179.0857 31.9 65
  180.0935 10.2 20
  181.0659 9.7 19
  181.1009 16.6 33
  189.0319 8.4 17
  195.0813 29 59
  196.0893 102.2 208
  215.063 16.1 32
  239.0871 7.8 15
  240.0955 13.1 26
  241.1027 39 79
  243.0591 138.7 283
  255.1188 24.9 50
  256.1267 18.5 37
  261.0693 13.7 27
  279.0809 42.4 86
  369.1288 5.8 11
//