ACCESSION: MSBNK-CASMI_2016-SM824402
RECORD_TITLE: Tri(butoxyethyl) phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8244

CH$NAME: Tri(butoxyethyl) phosphate
CH$NAME: tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₇P
CH$EXACT_MASS: 398.24334
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.460 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 399.2505
MS$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 2.3.1

PK$SPLASH: splash10-0002-9886000000-29f7122bad71fa1f778d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 4.56
  55.0545 C4H7+ 1 55.0542 4.23
  57.0701 C4H9+ 1 57.0699 3.75
  59.0493 C3H7O+ 1 59.0491 3.28
  83.0856 C6H11+ 1 83.0855 0.79
  89.0597 C4H9O2+ 1 89.0597 0.34
  98.9842 H4O4P+ 1 98.9842 0.65
  101.0962 C6H13O+ 1 101.0961 0.69
  124.9999 C2H6O4P+ 1 124.9998 0.87
  143.0105 C2H8O5P+ 1 143.0104 0.84
  145.1222 C8H17O2+ 1 145.1223 -0.97
  199.0731 C6H16O5P+ 1 199.073 0.73
  224.9895 C16H2P+ 1 224.9889 2.89
  225.0889 C8H18O5P+ 1 225.0886 1.14
  243.0996 C8H20O6P+ 1 243.0992 1.51
  255.1356 C10H24O5P+ 1 255.1356 -0.01
  299.1621 C12H28O6P+ 1 299.1618 1.14
  343.189 C14H32O7P+ 1 343.188 3.01
  373.2098 C14H34N2O7P+ 2 373.2098 0.09
  399.2511 C18H40O7P+ 1 399.2506 1.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0388 354568.8 5
  55.0545 11794731 199
  57.0701 30200104 509
  59.0493 2459467.5 41
  83.0856 9696224 163
  89.0597 357851.1 6
  98.9842 9488702 160
  101.0962 11133567 188
  124.9999 2535423.8 42
  143.0105 4667996 78
  145.1222 107067 1
  199.0731 40107260 677
  224.9895 84620.6 1
  225.0889 1399492.9 23
  243.0996 1095716.6 18
  255.1356 113477 1
  299.1621 59158556 999
  343.189 382525.7 6
  373.2098 84720.8 1
  399.2511 42828000 723
//