ACCESSION: MSBNK-BAFG-CSL23111014086
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014i-4900000000-dddcc429e03459987303
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  37.0064 5.3 26
  38.0144 5 24
  39.0223 40.9 204
  41.0377 5.1 25
  50.0142 3.5 17
  51.022 10.1 50
  61.0065 2.8 13
  62.0141 6.2 30
  63.0218 14.8 74
  65.038 109.3 546
  77.0378 24.7 123
  78.0456 2 10
  79.0528 2.9 14
  89.0376 10.9 54
  91.0536 19.4 96
  107.0484 4.8 23
  113.0379 3.1 15
  115.0537 41.2 206
  126.0465 3.2 16
  127.0544 3.6 18
  128.0613 5.2 26
  139.0543 40.6 203
  141.0694 3.2 16
  150.0456 3.5 17
  151.0543 10.3 51
  152.0618 26.7 133
  153.0699 2.5 12
  162.0461 2.4 11
  163.0547 52.8 264
  164.0623 85.8 429
  165.0706 199.8 999
  166.0787 2.1 10
  176.0625 8.3 41
  177.07 4.1 20
  178.0781 8.8 44
  181.065 5.1 25
  194.0721 7.3 36
  195.0815 8.6 42
  213.0706 2.5 12
  226.0774 4.4 22
  237.0714 9.1 45
  238.0789 4.7 23
  239.0874 14.3 71
  250.0791 2.4 11
  252.0956 4.9 24
//