ACCESSION: MSBNK-BAFG-CSL23111014445
RECORD_TITLE: Isopropyl 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$NAME: Isopropyl diphenyl phosphate
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₁₇O₄P
CH$EXACT_MASS: 292.0864
CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3
CH$LINK: CAS 60763-39-5
CH$LINK: INCHIKEY YDICVVYPXSZSFA-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 12.828 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 293.0937
MS$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$SPLASH: splash10-0fb9-9400000000-1e43e17dfacc9b9ff106
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 2 48
  51.0227 10.1 245
  77.0383 41.1 999
  95.048 1.4 34
  105.0438 1.3 31
  127.0527 0.6 14
  150.0458 0.5 12
  151.0532 2 48
  152.0612 15.1 367
  153.0681 0.7 17
  168.0563 3 72
  175.0138 1.4 34
  215.0236 0.9 21
//