ACCESSION: MSBNK-BAFG-CSL23111014471
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl 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$NAME: Bis(2-isopropylphenyl) phenyl phosphate
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₄H₂₇O₄P
CH$EXACT_MASS: 410.1647
CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C
CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3
CH$LINK: CAS 69500-29-4
CH$LINK: INCHIKEY RMNODSGCFHVNDC-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 17.429 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 411.172
MS$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$SPLASH: splash10-0uxr-9300000000-2f16ea26b1c29a8fe62d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  37.0069 2.5 68
  38.0154 1.8 49
  39.0231 19.2 525
  41.0385 2.7 73
  49.0068 0.9 24
  50.0149 7.6 208
  51.0229 29.1 796
  61.0064 0.8 21
  62.0146 2.3 62
  63.0227 4.7 128
  65.0383 36.5 999
  74.0138 1.2 32
  75.022 1.2 32
  76.0302 0.9 24
  77.0382 15.7 429
  78.0458 2 54
  89.0379 1.4 38
  91.0536 11.6 317
  92.0242 0.5 13
  98.0137 1 27
  99.0223 0.5 13
  101.0386 0.5 13
  102.0458 1.8 49
  113.0367 0.6 16
  114.0463 0.4 10
  115.0536 2.7 73
  125.0377 1.6 43
  126.0455 5 136
  127.0539 0.8 21
  139.0535 5.3 145
  149.0382 0.4 10
  150.0451 8.1 221
  151.0539 9.8 268
  152.0616 8.1 221
  163.0529 1.1 30
  164.0605 0.6 16
  165.0699 0.9 24
  168.0564 0.4 10
  176.0624 0.6 16
  178.0775 0.6 16
  179.0601 0.4 10
  187.0528 0.4 10
  200.0604 1 27
  201.0698 0.4 10
  224.0611 1.7 46
  225.0688 1.2 32
  226.0772 1.8 49
//