ACCESSION: MSBNK-BAFG-CSL23111012030
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; 40 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$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0708
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 115-86-6
CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 14.07 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$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$SPLASH: splash10-0v00-2893000000-3aaa7ded8a3c187bdeed
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0231 5.4 55
  77.0387 62 637
  93.0329 1.4 14
  95.0488 3.7 38
  98.9832 1.1 11
  127.0548 2.7 27
  138.9942 3 30
  141.0674 1.8 18
  150.0487 1.3 13
  151.0542 17.6 181
  152.062 97.1 999
  153.0701 53 545
  157.0044 2.2 22
  168.0568 39.6 407
  169.0654 2.3 23
  170.0723 1.5 15
  171.0793 5.4 55
  175.0142 6.5 66
  187.0302 6.5 66
  202.0778 5.6 57
  215.026 88.2 907
  216.0357 1.1 11
  226.0796 4.6 47
  227.0862 6.2 63
  228.0931 34.9 359
  229.1014 10.7 110
  233.0365 36.1 371
  244.0853 2.1 21
  251.0469 53.4 549
  291.0581 4.3 44
  309.0667 2.4 24
  326.051 2 20
  327.0777 93.1 957
//