ACCESSION: MSBNK-Athens_Univ-AU246702
RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2467

CH$NAME: Tri(butoxyethyl)phosphate
CH$NAME: tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$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$LINK: CHEMSPIDER 6292
CH$LINK: COMPTOX DTXSID5021758

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.055 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 399.25
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0962000000-cbad411cd03c93002d9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9989 C2H6O4P+ 1 124.9998 -7.58
  143.0095 C2H8O5P+ 2 143.0104 -6.13
  169.0251 C4H10O5P+ 2 169.026 -5.61
  199.0724 C6H16O5P+ 2 199.073 -2.99
  200.0757 C5[13]CH16O5P+ 1 200.0769 -6.04
  201.0769 C6H16O4[18]OP+ 1 201.0778 -4.44
  225.087 C8H18O5P+ 3 225.0886 -7.06
  243.0983 C8H20O6P+ 3 243.0992 -3.66
  244.1016 C7[13]CH20O6P+ 1 244.1031 -6.32
  255.1339 C10H24O5P+ 3 255.1356 -6.56
  299.1612 C12H28O6P+ 1 299.1618 -1.99
  300.1649 C11[13]CH28O6P+ 1 300.1657 -2.58
  301.1658 C12H28O5[18]OP+ 1 301.1666 -2.76
  343.1872 C14H32O7P+ 1 343.188 -2.24
  399.2492 C18H40O7P+ 1 399.2506 -3.63
  400.2519 C17[13]CH40O7P+ 1 400.2545 -6.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  124.9989 2308 18
  143.0095 10172 82
  169.0251 776 6
  199.0724 123740 999
  200.0757 10068 81
  201.0769 1696 13
  225.087 3652 29
  243.0983 5304 42
  244.1016 840 6
  255.1339 1056 8
  299.1612 69408 560
  300.1649 12716 102
  301.1658 1360 10
  343.1872 744 6
  399.2492 16960 136
  400.2519 4348 35
//