ACCESSION: MSBNK-BAFG-CSL23111014142
RECORD_TITLE: Tris(2-butoxyethyl) 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$NAME: Tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C18H39O7P
CH$EXACT_MASS: 398.2433
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
CH$LINK: CAS 78-51-3
CH$LINK: INCHIKEY WTLBZVNBAKMVDP-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 14.631 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
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: splash10-052b-9000000000-a4e6ddc37dddce02e50f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  38.0021 0.8 12
  39.0227 4.1 61
  41.0386 13.3 201
  43.0177 1.5 22
  43.0541 0.8 12
  45.0337 66.1 999
  55.054 14 211
  57.0699 35.5 536
  59.0488 1.3 19
  80.9734 2.4 36
  83.0859 1.1 16
  98.9843 22 332
  101.096 0.8 12
  124.9996 2.8 42
//
