ACCESSION: MSBNK-BAFG-CSL23111014488
RECORD_TITLE: 2-Isopropylphenyl diphenyl phosphate; LC-ESI-QTOF; MS2; 60 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$NAME: 2-Isopropylphenyl diphenyl phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3
CH$LINK: CAS 64532-94-1
CH$LINK: INCHIKEY JJXNVYMIYBNZQX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.788 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$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$SPLASH: splash10-0ufr-5930000000-d6dafd79ab4f97ee765b
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.0227 0.5 11
  51.0223 1.4 32
  65.0379 1.9 44
  77.0383 25.6 598
  91.0542 18.7 437
  95.0485 1.5 35
  105.0441 0.7 16
  127.0536 0.5 11
  138.9947 0.8 18
  151.054 3.9 91
  152.0618 42.7 999
  153.0695 8.3 194
  165.0681 1.4 32
  168.057 13.7 320
  175.0156 1 23
  179.0606 0.6 14
  187.0308 0.9 21
  202.0779 0.9 21
  215.0251 13.7 320
  226.0776 1.1 25
  227.0864 2.1 49
  228.0938 4.5 105
  229.1026 0.4 9
  233.0371 1.2 28
  251.0471 4.3 100
  327.0792 1.1 25
//