ACCESSION: MSBNK-Eawag-EQ01075003
RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 25%; 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 25 % (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$SPLASH: splash10-0pb9-9120000000-008404ab8ea317a8be3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.25
  57.0699 C4H9+ 1 57.0699 -0.29
  59.0491 C3H7O+ 1 59.0491 -0.63
  83.0854 C6H11+ 1 83.0855 -1.25
  98.9842 H4O4P+ 1 98.9842 -0.08
  101.0963 C6H13O+ 1 101.0961 1.64
  143.01 C2H8O5P+ 1 143.0104 -2.79
  202.0778 C16H10+ 1 202.0777 0.45
  203.0834 C9H16O3P+ 1 203.0832 1.07
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0542 14887358 351
  57.0699 42300396 999
  59.0491 3995045 94
  83.0854 7129683.5 168
  98.9842 7722122.5 182
  101.0963 6131783.5 144
  143.01 2454938.5 57
  202.0778 19150550 452
  203.0834 5345674 126
//
