ACCESSION: MSBNK-BAFG-CSL23111014099
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-02t9-4900000000-e95ec0e2a438c7ab9405
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  35.9983 1.3 12
  37.0065 6.7 66
  38.0141 5.5 54
  39.0224 43.2 427
  41.0375 4.2 41
  49.0059 1.1 10
  50.0143 3.9 38
  51.0219 10.3 101
  59.9985 1 9
  61.0063 3.9 38
  62.014 8.1 80
  63.0219 16.4 162
  65.0379 74.2 733
  74.0135 1.7 16
  75.0222 1.1 10
  77.0377 19.2 189
  78.0449 1.8 17
  79.0533 1.9 18
  86.0139 1.2 11
  87.022 2.6 25
  89.0376 11.6 114
  91.0533 10.5 103
  102.0455 2.1 20
  107.0479 2.5 24
  113.0377 4.5 44
  114.0448 1.1 10
  115.0536 43.6 431
  126.0457 4.1 40
  127.0536 3.2 31
  128.0619 4.1 40
  137.0389 1.8 17
  138.0463 2.2 21
  139.0541 42.8 423
  141.0694 1.8 17
  150.0459 4.4 43
  151.0542 10.5 103
  152.0619 20.9 206
  153.0702 1.4 13
  161.0397 1.2 11
  162.0461 4.2 41
  163.0547 67.2 664
  164.0623 70 692
  165.0705 101 999
  168.056 1.3 12
  176.062 7.8 77
  177.07 3.5 34
  178.0773 5.2 51
  179.061 1.8 17
  181.0646 2.7 26
  187.0557 1.2 11
  189.0702 1.5 14
  194.0732 5.1 50
  195.0809 3.2 31
  200.0643 1.3 12
  213.0718 3.5 34
  224.0634 2.4 23
  225.0694 1.5 14
  226.0787 2.8 27
  237.0711 9.4 92
  238.0795 3.7 36
  239.0875 8.3 82
  250.0796 3.2 31
  252.0945 2.9 28
//