ACCESSION: MSBNK-Eawag-EQ01075006
RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10750
CH$NAME: Tris-2-Butoxyethyl--Phosphate
CH$NAME: tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H39O7P
CH$EXACT_MASS: 398.2433402
CH$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$LINK: CHEBI 35038
CH$LINK: KEGG C14446
CH$LINK: PUBCHEM CID:6540
CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6292
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.110 min
MS$FOCUSED_ION: BASE_PEAK 399.2502
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0zfr-9070000000-1a3ecb15b6f751acc85f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.16
  57.0699 C4H9+ 1 57.0699 0.31
  59.0493 C3H7O+ 1 59.0491 2.21
  98.9842 H4O4P+ 1 98.9842 0.3
  202.0777 C16H10+ 1 202.0777 -0.08
  203.0838 C9H16O3P+ 1 203.0832 3.33
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  55.0542 7603304.5 366
  57.0699 16796588 808
  59.0493 1734712.9 83
  98.9842 7388146 355
  202.0777 20753200 999
  203.0838 6069245.5 292
//
