ACCESSION: MSBNK-BAFG-CSL23111014465
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl 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$NAME: Bis(2-isopropylphenyl) phenyl phosphate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-0uy0-9200000000-ffb76d20bc53fd108df8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  37.0074 2.9 118
  38.0149 2 81
  39.0231 19.6 799
  41.0386 2.2 89
  49.0066 1.6 65
  50.0149 9.7 395
  51.0229 24.5 999
  61.0069 1.1 44
  62.0143 1.9 77
  63.0228 4 163
  65.0384 23.1 941
  74.0142 1.8 73
  75.0221 1.2 48
  76.0303 1.5 61
  77.0386 10.9 444
  78.0464 1.1 44
  89.0378 1.2 48
  91.0539 5.2 212
  98.0145 0.7 28
  99.0227 0.8 32
  102.0458 2 81
  113.0376 0.5 20
  114.0461 0.7 28
  115.0533 2.1 85
  125.0382 1 40
  126.0453 3.5 142
  127.0548 0.9 36
  128.0623 0.6 24
  139.0533 3.9 159
  150.0457 5.6 228
  151.0535 6 244
  152.0613 3 122
  163.0536 1.3 53
  165.0699 0.4 16
  179.0598 0.4 16
  200.0614 0.5 20
  224.0614 1.9 77
  225.0716 0.9 36
  226.0767 0.5 20
//