ACCESSION: MSBNK-UFZ-WANA088405070APH
RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 30%; 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$NAME: Di-n-butyl phosphate
CH$NAME: Dibutyl phosphate
CH$NAME: dibutyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₉O₄P
CH$EXACT_MASS: 210.102095718
CH$SMILES: CCCCOP(O)(=O)OCCCC
CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)
CH$LINK: CAS 107-66-4
CH$LINK: CHEBI 166473
CH$LINK: PUBCHEM CID:7881
CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7593
CH$LINK: COMPTOX DTXSID3040728

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$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 11.975 min

MS$FOCUSED_ION: BASE_PEAK 211.1103
MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5602361.5
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$SPLASH: splash10-0002-9000000000-4bf32ca9aecfb62041cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.46
  98.9846 H4O4P+ 1 98.9842 4.59
  155.0473 C4H12O4P+ 1 155.0468 3.6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  57.0699 6408.5 16
  98.9846 398972.1 999
  155.0473 1556.9 3
//