ACCESSION: MSBNK-UFZ-UF418603
RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4186

CH$NAME: Tri(butoxyethyl)phosphate
CH$NAME: Tris(1-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₇P
CH$EXACT_MASS: 398.2433
CH$SMILES: CCCCOC(C)OP(=O)(OC(C)OCCCC)OC(C)OCCCC
CH$IUPAC: InChI=1S/C18H39O7P/c1-7-10-13-20-16(4)23-26(19,24-17(5)21-14-11-8-2)25-18(6)22-15-12-9-3/h16-18H,7-15H2,1-6H3
CH$LINK: PUBCHEM CID:23461823
CH$LINK: INCHIKEY BGNTUSKZDOUZCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15212936
CH$LINK: COMPTOX DTXSID10891522

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.217 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 399.2513
MS$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 2.2.1

PK$SPLASH: splash10-0002-0390000000-5cc3766f44061c2150ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9841 H4O4P+ 1 98.9842 -0.24
  101.0963 C6H13O+ 1 101.0961 2.22
  124.9997 C2H6O4P+ 1 124.9998 -1.35
  143.0108 C2H8O5P+ 1 143.0104 3.07
  199.0736 C6H16O5P+ 1 199.073 2.92
  225.0894 C8H18O5P+ 1 225.0886 3.27
  243.1001 C8H20O6P+ 1 243.0992 3.71
  299.1627 C12H28O6P+ 1 299.1618 3.09
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  98.9841 6415.7 2
  101.0963 16310.4 6
  124.9997 4577.4 1
  143.0108 30115.4 11
  199.0736 1021122.3 400
  225.0894 40103.1 15
  243.1001 32622.8 12
  299.1627 2546636.8 999
//