ACCESSION: MSBNK-BAFG-CSL23111014100
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-014i-4910000000-d35b918d7dd14d0cd522
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.0221 6.3 10
  65.0381 127 211
  77.0377 22.8 37
  79.0533 20.3 33
  91.054 325.3 540
  107.0486 33.3 55
  109.0643 7.5 12
  115.0533 6.6 10
  141.0696 14.1 23
  152.0623 14 23
  153.0098 7.5 12
  153.07 11.1 18
  164.0623 7.5 12
  165.071 600.7 999
  166.0786 145.7 242
  178.0785 36.1 60
  179.0858 22.1 36
  180.0941 7.5 12
  181.0654 17.9 29
  195.0817 58.6 97
  196.0895 75.1 124
  200.039 7.6 12
  215.0626 10.9 18
  239.0875 16.5 27
  240.0958 17.3 28
  241.103 19.8 32
  243.059 45 74
  255.1189 17.9 29
//
