ACCESSION: MSBNK-BAFG-CSL23111014097
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-03y0-7900000000-51c31bc82dc36324ec5e
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  35.9986 1.8 27
  37.0064 8.4 126
  38.0144 7.9 119
  39.0223 44.1 664
  41.0377 2.8 42
  49.0061 1.3 19
  50.0141 5.8 87
  51.0219 11 165
  59.9978 1.5 22
  61.0062 5.5 82
  62.0139 10.8 162
  63.022 17.4 262
  65.0376 31 467
  74.0142 3.1 46
  75.0216 1.8 27
  76.0293 1.4 21
  77.0376 10.3 155
  78.0455 1.6 24
  79.0535 0.8 12
  85.0064 1.4 21
  86.0139 3.2 48
  87.0216 4.5 67
  88.0293 0.9 13
  89.0373 14 210
  91.053 3.6 54
  98.0142 2 30
  99.0234 0.9 13
  100.029 0.9 13
  102.0459 2.8 42
  107.0493 1.2 18
  110.0139 1.1 16
  111.0228 1 15
  113.0375 6.8 102
  114.0453 1 15
  115.0536 27.5 414
  125.0375 1 15
  126.0454 4.2 63
  127.0531 2.1 31
  128.0619 2.5 37
  137.0378 3.2 48
  138.0456 3.5 52
  139.054 27.1 408
  149.0375 0.9 13
  150.0458 5.7 85
  151.0538 7.6 114
  152.0618 9.8 147
  161.0387 2.8 42
  162.0467 8.8 132
  163.0548 66.3 999
  164.0624 26.9 405
  165.0703 21.4 322
  170.0261 0.7 10
  175.0528 0.7 10
  176.0626 5.1 76
  177.0697 1.5 22
  178.0787 1.5 22
  179.0613 0.8 12
  187.0544 1.5 22
  189.0693 0.8 12
  194.0709 1.4 21
  200.0632 1 15
  211.0545 1.5 22
  213.071 1.4 21
  224.0626 1.8 27
  226.0791 1.8 27
  235.0543 1.5 22
  236.0643 2.2 33
  237.0713 6.8 102
  238.0775 0.8 12
  239.0881 1.1 16
  250.08 2.2 33
  252.0924 0.8 12
//