ACCESSION: MSBNK-BAFG-CSL23111014461
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl phosphate; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0uxr-9400000000-6794f1d07267a0b1e4da
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  37.0071 2.4 46
  38.0151 1.7 32
  39.0231 17.9 345
  41.0386 3.4 65
  49.0068 1.5 28
  50.0149 6.5 125
  51.023 33.2 640
  61.007 0.8 15
  62.0145 1.2 23
  63.0227 3.7 71
  65.0385 51.8 999
  74.0146 1.1 21
  75.0224 1.5 28
  76.03 1.1 21
  77.0382 27.1 522
  78.045 1.3 25
  89.0378 1.2 23
  91.0539 24.3 468
  102.0461 1.8 34
  103.0536 0.8 15
  113.038 0.6 11
  114.0455 0.7 13
  115.0534 3.9 75
  125.0372 1.1 21
  126.0459 7.2 138
  127.0539 1.3 25
  128.0611 0.6 11
  139.0536 9 173
  149.0373 0.5 9
  150.046 8.4 162
  151.0538 17.7 341
  152.0621 19.9 383
  157.0194 0.8 15
  163.0532 1.2 23
  164.0611 1.1 21
  165.0696 1.6 30
  168.0559 1.9 36
  176.0612 0.7 13
  179.0598 0.7 13
  200.0612 1.7 32
  201.0699 0.8 15
  202.0761 0.7 13
  224.0611 1.7 32
  225.0697 1.6 30
  226.0769 5.2 100
//