ACCESSION: MSBNK-UFZ-WANA032103B085PH
RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tri(butoxyethyl)phosphate
CH$NAME: tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₇P
CH$EXACT_MASS: 398.243340218
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.378 min

MS$FOCUSED_ION: BASE_PEAK 399.2521
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30518920
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 3.11.2

PK$SPLASH: splash10-0002-0891000000-7e9972f95d79a75abb07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0488 C3H7O+ 1 59.0491 -4.99
  83.0854 C6H11+ 1 83.0855 -0.98
  98.9841 H4O4P+ 1 98.9842 -0.65
  101.0961 C6H13O+ 1 101.0961 -0.21
  125.0001 C2H6O4P+ 1 124.9998 2.39
  143.0103 C2H8O5P+ 1 143.0104 -0.47
  199.073 C6H16O5P+ 1 199.073 0.03
  225.0886 C8H18O5P+ 1 225.0886 0.01
  243.099 C8H20O6P+ 1 243.0992 -0.95
  255.1358 C10H24O5P+ 1 255.1356 0.99
  299.1617 C12H28O6P+ 1 299.1618 -0.19
  343.1894 C14H32O7P+ 1 343.188 3.89
  399.2504 C18H40O7P+ 1 399.2506 -0.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0488 6838.3 13
  83.0854 29814.3 58
  98.9841 8749.4 17
  101.0961 61254.3 120
  125.0001 4792.1 9
  143.0103 27352.9 53
  199.073 413410.2 810
  225.0886 14134.5 27
  243.099 14464 28
  255.1358 3807.5 7
  299.1617 509410 999
  343.1894 2476.7 4
  399.2504 115906.6 227
//