ACCESSION: MSBNK-BAFG-CSL23111014091
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-03y0-5900000000-ef7b92302eb3d204c830
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  35.9984 1.7 22
  37.0062 7.4 96
  38.0143 6.9 89
  39.0223 43.8 569
  41.0377 3.8 49
  49.0069 1.1 14
  50.0138 5.3 68
  51.022 11.5 149
  53.0374 0.8 10
  59.9983 1.3 16
  61.0063 4.5 58
  62.014 8.9 115
  63.0219 16.5 214
  65.0378 47.4 616
  74.0138 2.2 28
  75.0217 1.5 19
  76.0296 1.3 16
  77.0377 13.3 173
  78.0451 1.8 23
  79.053 1 13
  85.006 1.3 16
  86.0139 2.4 31
  87.0219 4.1 53
  89.0376 13.5 175
  91.0533 5.8 75
  98.0145 1.7 22
  99.022 0.9 11
  102.0454 3.1 40
  107.0483 1.7 22
  111.0226 0.9 11
  113.0376 5.2 67
  114.0455 0.9 11
  115.0537 35 455
  125.0372 0.8 10
  126.0457 4.7 61
  127.0535 3.2 41
  128.0617 3.3 42
  137.0387 2.9 37
  138.0458 3.6 46
  139.054 35.1 456
  141.0687 1.4 18
  149.0386 1 13
  150.0457 6.3 81
  151.0542 8.6 111
  152.0617 14.1 183
  153.0707 1 13
  161.0381 2 26
  162.0466 6.7 87
  163.0545 76.8 999
  164.0621 47 611
  165.0702 49.3 641
  168.0556 0.8 10
  175.0529 1.2 15
  176.0622 6.4 83
  177.0703 2.2 28
  178.0774 2.8 36
  181.0639 1.1 14
  187.0533 1.2 15
  189.0702 1.2 15
  194.0722 2.3 29
  195.0818 1.4 18
  200.0626 1.2 15
  201.0699 0.8 10
  211.0548 1 13
  213.0706 2.7 35
  224.0631 2.4 31
  225.0706 1.5 19
  226.0797 1.7 22
  235.0562 1 13
  236.0629 1.5 19
  237.0718 9.3 120
  238.0793 2.3 29
  239.086 3.4 44
  250.0784 3.5 45
  252.095 2.3 29
//