ACCESSION: MSBNK-Eawag-EQ01075002
RECORD_TITLE: Tris-2-Butoxyethyl--Phosphate; LC-ESI-QFT; MS2; CE: 20%; 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 20 % (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$SPLASH: splash10-0k92-7920000000-2ee48c43a50af3c7f7a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.16
  57.0699 C4H9+ 1 57.0699 -0.22
  59.0491 C3H7O+ 1 59.0491 0.08
  83.0855 C6H11+ 1 83.0855 -0.42
  98.9841 H4O4P+ 1 98.9842 -1.09
  101.0961 C6H13O+ 1 101.0961 -0.39
  125.0001 C2H6O4P+ 1 124.9998 2.36
  143.0102 C2H8O5P+ 1 143.0104 -1.09
  199.0729 C6H16O5P+ 1 199.073 -0.29
  202.0776 C16H10+ 1 202.0777 -0.31
  299.1621 C12H28O6P+ 1 299.1618 1.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0542 10850105 268
  57.0699 27062770 670
  59.0491 4477427 110
  83.0855 12075103 299
  98.9841 3609406.2 89
  101.0961 21933626 543
  125.0001 2405026.5 59
  143.0102 8709547 215
  199.0729 40332072 999
  202.0776 15459156 382
  299.1621 8308304.5 205
//
