ACCESSION: MSBNK-BAFG-CSL23111014472
RECORD_TITLE: Bis(2-isopropylphenyl) phenyl phosphate; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ufu-8930000000-f62e2c3ee5cda2c9fcbc
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.0386 3.7 14
  51.0229 8.6 34
  65.0385 21.2 84
  77.0389 154.7 619
  91.0545 210 840
  95.049 8 32
  105.0443 2.8 11
  115.0539 3 12
  127.0538 3.3 13
  138.9936 3.3 13
  151.0541 27.1 108
  152.0626 249.6 999
  153.0699 56 224
  157.0045 3 12
  165.0695 3.9 15
  168.0572 76.8 307
  175.0152 9.2 36
  187.0309 8.1 32
  202.0775 4.4 17
  215.0261 92.3 369
  226.0774 4.2 16
  227.0853 11.7 46
  228.0941 32.1 128
  233.0363 8.8 35
  251.0467 36.9 147
  327.078 4.1 16
//