ACCESSION: MSBNK-BAFG-CSL23111014088
RECORD_TITLE: Tris(4-methylphenyl) phosphate; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-03dr-9810000000-56f4fcab0031ee64131a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  35.9985 1.8 32
  37.0064 10 178
  38.0141 7.4 131
  39.0223 41.3 735
  41.0375 2.2 39
  49.0065 1.5 26
  50.014 7.3 129
  51.022 10.2 181
  53.0379 0.6 10
  59.9986 1.6 28
  61.0062 6.5 115
  62.0143 13 231
  63.022 17.9 318
  65.0375 22.6 402
  74.0137 3.5 62
  75.0219 2.1 37
  76.0301 1.8 32
  77.0374 7.4 131
  78.0456 1.5 26
  85.0055 2.1 37
  86.0138 3.3 58
  87.0218 5.6 99
  88.0301 1.2 21
  89.0373 15.2 270
  91.0534 2.3 40
  98.0143 2.7 48
  99.0221 1.3 23
  100.0306 0.7 12
  102.0455 2.6 46
  107.049 0.8 14
  110.0136 1.5 26
  111.0222 1.6 28
  113.0379 7.1 126
  114.045 1 17
  115.0535 19.2 341
  125.0377 0.9 16
  126.0456 4.4 78
  127.0539 1.5 26
  128.0611 1.6 28
  137.0382 3.4 60
  138.0457 2.8 49
  139.0539 19.2 341
  149.0376 1.3 23
  150.0459 5.5 97
  151.0537 5.4 96
  152.0612 5.5 97
  161.0387 3.9 69
  162.0463 10.3 183
  163.0546 56.1 999
  164.0619 13.6 242
  165.0698 8.6 153
  170.0285 0.6 10
  175.0557 1 17
  176.0614 3.8 67
  177.0691 0.7 12
  187.0561 2.4 42
  200.0618 0.9 16
  201.0693 0.6 10
  211.0554 1.5 26
  213.0719 0.9 16
  224.0621 2.7 48
  225.0702 0.6 10
  226.0796 1.6 28
  235.0564 2.5 44
  236.062 2.2 39
  237.071 6.4 113
  239.0876 0.6 10
  250.0786 2.3 40
//